CID 16204758

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

Structural Information

Molecular Formula
C74H80Cl2N9O18
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)NC(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)O)O
InChI
InChI=1S/C74H79Cl2N9O18/c1-4-5-6-7-8-9-10-11-22-85(2,3)23-12-21-78-35-46-52(89)34-45-58(66(46)91)44-28-38(15-17-50(44)87)60-70(95)84-64(73(98)83-63(45)74(99)100)65(90)39-16-20-54(48(76)29-39)103-57-32-41-31-56(67(57)92)102-53-19-13-36(24-47(53)75)25-49-68(93)80-61(71(96)82-62(41)72(97)81-60)40-26-42(86)33-43(27-40)101-55-30-37(14-18-51(55)88)59(77)69(94)79-49/h13-20,24,26-34,49,59-65,78,90H,4-12,21-23,25,35,77H2,1-3H3,(H12-,79,80,81,82,83,84,86,87,88,89,91,92,93,94,95,96,97,98,99,100)/p+1/t49-,59-,60-,61?,62-,63+,64+,65-/m1/s1
InChIKey
LIVADJZPMBXRFG-WBPSJMDRSA-O
Compound name
3-[[(1S,2R,19R,22R,37R,40R,52S)-22-amino-52-carboxy-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-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

1
References

0
Patents

1452.4999 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1453.5072 303.5
[M+Na]+ 1475.4891 318.5
[M-H]- 1451.4926 302.1
[M+NH4]+ 1470.5337 307.4
[M+K]+ 1491.4631 299.0
[M+H-H2O]+ 1435.4972 295.2
[M+HCOO]- 1497.4981 307.6
[M+CH3COO]- 1511.5138 308.4
[M+Na-2H]- 1473.4746 309.6
[M]+ 1452.4994 321.6
[M]- 1452.5004 321.6
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.