CID 135818220

Dtxsid50890357

Structural Information

Molecular Formula
C36H29N7O12S
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C(=C2)S(=O)(=O)O)O)C(=O)O)OC)NC(=O)C3=CC(=CC=C3)NC(=O)NC4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C36H29N7O12S/c1-18-12-28(30(55-2)17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54)
InChIKey
BCGNVFSZGGPZGU-UHFFFAOYSA-N
Compound name
5-[[4-[[3-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]benzoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.1595 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.16678 276.4
[M+Na]+ 806.14872 284.6
[M-H]- 782.15222 280.7
[M+NH4]+ 801.19332 281.7
[M+K]+ 822.12266 275.4
[M+H-H2O]+ 766.15676 257.1
[M+HCOO]- 828.15770 282.3
[M+CH3COO]- 842.17335 284.9
[M+Na-2H]- 804.13417 309.1
[M]+ 783.15895 317.0
[M]- 783.16005 317.0
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.