CID 135570918

Tetrasodium n-(4-((4-((4-((1-amino-8-hydroxy-3,6-disulphonato-7-((4-sulphonatophenyl)azo)-2-naphthyl)azo)benzoyl)amino)phenyl)azo)-3-hydroxyphenyl)glycinate

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 296.7
[M+Na]+ 942.08882 307.9
[M-H]- 918.09232 302.1
[M+NH4]+ 937.13342 303.3
[M+K]+ 958.06276 298.4
[M+H-H2O]+ 902.09686 280.5
[M+HCOO]- 964.09780 303.3
[M+CH3COO]- 978.11345 305.2
[M+Na-2H]- 940.07427 327.9
[M]+ 919.09905 341.4
[M]- 919.10015 341.4
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

No patent data available for this compound.