CID 16133733

3-[[amino-dichloro-heptahydroxy-(2-hydroxyethylcarbamoyl)-hexaoxo-[?]yl]methylamino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula
C76H85Cl2N10O18
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)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NCCO)O
InChI
InChI=1S/C76H84Cl2N10O18/c1-4-5-6-7-8-9-10-11-23-88(2,3)24-12-21-80-37-48-54(93)36-47-60(68(48)95)46-30-40(15-17-52(46)91)62-73(100)87-66(76(103)86-65(47)72(99)81-22-25-89)67(94)41-16-20-56(50(78)31-41)106-59-34-43-33-58(69(59)96)105-55-19-13-38(26-49(55)77)27-51-70(97)83-63(74(101)85-64(43)75(102)84-62)42-28-44(90)35-45(29-42)104-57-32-39(14-18-53(57)92)61(79)71(98)82-51/h13-20,26,28-36,51,61-67,80,89,94H,4-12,21-25,27,37,79H2,1-3H3,(H12-,81,82,83,84,85,86,87,90,91,92,93,95,96,97,98,99,100,101,102,103)/p+1/t51-,61-,62-,63+,64-,65+,66+,67-/m1/s1
InChIKey
HOVVVIPWQFXIQM-DHNIWPQFSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-(2-hydroxyethylcarbamoyl)-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),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-48-yl]methylamino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1495.542 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1496.5493 304.2
[M+Na]+ 1518.5312 319.0
[M-H]- 1494.5347 302.8
[M+NH4]+ 1513.5758 308.1
[M+K]+ 1534.5052 300.0
[M+H-H2O]+ 1478.5393 295.9
[M+HCOO]- 1540.5402 308.2
[M+CH3COO]- 1554.5559 309.0
[M+Na-2H]- 1516.5167 311.4
[M]+ 1495.5415 322.0
[M]- 1495.5425 322.0
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.