CID 103129

Einecs 265-365-2

Structural Information

Molecular Formula
C35H26N6O14S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H26N6O14S3/c1-17-12-24(56(47,48)49)8-11-27(17)39-41-31-29(58(53,54)55)16-20-14-23(7-10-26(20)33(31)43)37-35(46)36-22-6-9-25-19(13-22)15-28(57(50,51)52)30(32(25)42)40-38-21-4-2-18(3-5-21)34(44)45/h2-16,42-43H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
PDOPSGYNSLDYQR-UHFFFAOYSA-N
Compound name
4-[[1-hydroxy-6-[[5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

850.0669 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.07418 277.7
[M+Na]+ 873.05612 290.3
[M-H]- 849.05962 283.1
[M+NH4]+ 868.10072 284.7
[M+K]+ 889.03006 278.3
[M+H-H2O]+ 833.06416 262.9
[M+HCOO]- 895.06510 285.3
[M+CH3COO]- 909.08075 287.7
[M+Na-2H]- 871.04157 304.4
[M]+ 850.06635 321.4
[M]- 850.06745 321.4
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

patents stripe