CID 135853745

72906-15-1

Structural Information

Molecular Formula
C34H28N10O10S3
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)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H28N10O10S3/c35-19-6-12-25(24(36)16-19)42-39-22-9-7-20(8-10-22)38-26-13-11-23(17-27(26)55(46,47)48)41-43-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)37)44-40-21-4-2-1-3-5-21/h1-17,38,45H,35-37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
WBLDQZQWRLHXHD-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

832.1152 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.12248 288.9
[M+Na]+ 855.10442 301.6
[M-H]- 831.10792 292.8
[M+NH4]+ 850.14902 296.0
[M+K]+ 871.07836 293.7
[M+H-H2O]+ 815.11246 273.4
[M+HCOO]- 877.11340 296.1
[M+CH3COO]- 891.12905 298.1
[M+Na-2H]- 853.08987 320.2
[M]+ 832.11465 336.0
[M]- 832.11575 336.0
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

patents stripe