CID 16133713

3-[[[(2s,3r,4r,5s,6s)-3-amino-6-carboxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-carboxy-dichloro-hexahydroxy-(methylamino)-hexaoxo-[?]yl]methylamino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula
C81H91Cl2N10O23
SMILES
CCCCCCCCCC[N+](C)(C)CCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)N)OC8=CC=C(C[C@@H]9C(=O)N[C@@H](C4=C(C(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N9)NC)O)O)Cl)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C8)Cl)O)C(=O)O)O
InChI
InChI=1S/C81H90Cl2N10O23/c1-5-6-7-8-9-10-11-12-25-93(3,4)26-13-24-86-36-47-52(96)35-45-58(68(47)99)44-28-38(16-21-50(44)94)62-75(104)92-66(78(107)91-65(45)79(108)109)67(98)40-18-23-54(48(82)29-40)114-57-32-41-31-56(71(57)115-81-60(84)69(100)70(101)72(116-81)80(110)111)112-42-19-14-37(15-20-42)27-49-73(102)90-64(77(106)89-63(41)76(105)88-62)46-33-43(34-53(97)59(46)83)113-55-30-39(17-22-51(55)95)61(85-2)74(103)87-49/h14-23,28-35,49,60-67,69-70,72,81,85-86,98,100-101H,5-13,24-27,36,84H2,1-4H3,(H12-,87,88,89,90,91,92,94,95,96,97,99,102,103,104,105,106,107,108,109,110,111)/p+1/t49-,60-,61-,62-,63-,64+,65+,66+,67-,69-,70+,72+,81-/m1/s1
InChIKey
FOGWXNRAWGKNGJ-HQUACDRZSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-amino-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-52-carboxy-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,65-henicosaen-48-yl]methylamino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1641.5636 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1642.5709 303.5
[M+Na]+ 1664.5528 318.6
[M-H]- 1640.5563 303.1
[M+NH4]+ 1659.5974 307.7
[M+K]+ 1680.5268 300.2
[M+H-H2O]+ 1624.5609 296.9
[M+HCOO]- 1686.5618 307.8
[M+CH3COO]- 1700.5775 308.6
[M+Na-2H]- 1662.5383 313.1
[M]+ 1641.5631 320.1
[M]- 1641.5641 320.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.