CID 136086455

72894-19-0

Structural Information

Molecular Formula
C36H31N11O11S3
SMILES
CC(=O)NC1=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/C36H31N11O11S3/c1-18(48)40-21-3-7-24(8-4-21)43-47-35-31(61(56,57)58)15-19-14-30(60(53,54)55)34(33(39)32(19)36(35)49)46-44-25-11-13-28(29(17-25)59(50,51)52)41-22-5-9-23(10-6-22)42-45-27-12-2-20(37)16-26(27)38/h2-17,41,49H,37-39H2,1H3,(H,40,48)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
MBRBDDNLLKLWCO-UHFFFAOYSA-N
Compound name
3-[(4-acetamidophenyl)diazenyl]-5-amino-6-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.13666 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.14394 298.3
[M+Na]+ 912.12588 310.0
[M-H]- 888.12938 302.9
[M+NH4]+ 907.17048 305.2
[M+K]+ 928.09982 302.6
[M+H-H2O]+ 872.13392 282.6
[M+HCOO]- 934.13486 305.0
[M+CH3COO]- 948.15051 306.8
[M+Na-2H]- 910.11133 332.0
[M]+ 889.13611 345.9
[M]- 889.13721 345.9
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.