CID 135570918

85750-09-0

Structural Information

Molecular Formula
C37H29N9O14S3
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)NCC(=O)O)O)N=NC4=C(C=C5C=C(C(=C(C5=C4N)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H29N9O14S3/c38-33-32-20(16-30(63(58,59)60)35(36(32)50)46-43-24-9-12-26(13-10-24)61(52,53)54)15-29(62(55,56)57)34(33)45-42-22-3-1-19(2-4-22)37(51)40-21-5-7-23(8-6-21)41-44-27-14-11-25(17-28(27)47)39-18-31(48)49/h1-17,39,47,50H,18,38H2,(H,40,51)(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
UIZJFJWXQBPDDY-UHFFFAOYSA-N
Compound name
2-[4-[[4-[[4-[[1-amino-8-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]diazenyl]-3-hydroxyanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.0996 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.10688 271.2
[M+Na]+ 942.08882 279.1
[M+NH4]+ 937.13342 277.9
[M+K]+ 958.06276 274.7
[M-H]- 918.09232 272.6
[M+Na-2H]- 940.07427 299.7
[M]+ 919.09905 276.5
[M]- 919.10015 276.5
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.