CID 166398

Dtxsid40904876

Structural Information

Molecular Formula
C41H32N8O19S5
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)N=NC7=CC=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H32N8O19S5/c1-20-11-32(35(68-2)19-31(20)47-48-33-17-27(70(56,57)58)13-22-14-28(71(59,60)61)18-34(50)38(22)33)43-41(52)42-24-5-9-29-21(12-24)15-37(73(65,66)67)39(40(29)51)49-46-30-10-6-25(16-36(30)72(62,63)64)45-44-23-3-7-26(8-4-23)69(53,54)55/h3-19,50-51H,1-2H3,(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
ULTVKOLVGXTYIV-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1100.0387 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.0460 309.3
[M+Na]+ 1123.0279 323.7
[M-H]- 1099.0314 317.2
[M+NH4]+ 1118.0725 317.3
[M+K]+ 1139.0019 310.3
[M+H-H2O]+ 1083.0360 297.8
[M+HCOO]- 1145.0369 317.0
[M+CH3COO]- 1159.0526 318.3
[M+Na-2H]- 1121.0134 335.9
[M]+ 1100.0382 353.2
[M]- 1100.0392 353.2
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.