CID 136192424

Glycine, n-(4-((2-(4-((1-amino-8-hydroxy-7-(phenylazo)-3,6-disulfo-2-naphthalenyl)azo)phenyl)-1h-benzimidazol-5-yl)azo)-3-hydroxyphenyl)-, trisodium salt

Structural Information

Molecular Formula
C37H28N10O10S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=NC6=C(N5)C=CC(=C6)N=NC7=C(C=C(C=C7)NCC(=O)O)O)N)O
InChI
InChI=1S/C37H28N10O10S2/c38-33-32-20(15-30(59(55,56)57)35(36(32)51)47-42-21-4-2-1-3-5-21)14-29(58(52,53)54)34(33)46-43-22-8-6-19(7-9-22)37-40-25-12-11-24(16-27(25)41-37)44-45-26-13-10-23(17-28(26)48)39-18-31(49)50/h1-17,39,48,51H,18,38H2,(H,40,41)(H,49,50)(H,52,53,54)(H,55,56,57)
InChIKey
ZQRIBJLVEUSLQD-UHFFFAOYSA-N
Compound name
2-[4-[[2-[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-1H-benzimidazol-5-yl]diazenyl]-3-hydroxyanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.1431 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.15038 280.2
[M+Na]+ 859.13232 292.4
[M-H]- 835.13582 282.1
[M+NH4]+ 854.17692 286.4
[M+K]+ 875.10626 284.8
[M+H-H2O]+ 819.14036 262.6
[M+HCOO]- 881.14130 286.7
[M+CH3COO]- 895.15695 289.0
[M+Na-2H]- 857.11777 302.8
[M]+ 836.14255 325.0
[M]- 836.14365 325.0
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.