CID 16131309

104199-51-1

Structural Information

Molecular Formula
C42H33N11O13S3
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C(=C2O)N=NC3=CC=CC=C3)O)N=NC4=C5C=CC(=CC5=C(C=C4O)S(=O)(=O)O)[N+](=O)[O-])NS(=O)(=O)C)N=NC6=CC(=C(C=C6)NC7=CC=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C42H33N11O13S3/c1-23-17-32(47-45-26-13-16-30(38(18-26)69(64,65)66)43-24-9-5-3-6-10-24)33(52-67(2,59)60)20-31(23)46-48-34-21-35(42(56)40(41(34)55)51-44-25-11-7-4-8-12-25)49-50-39-28-15-14-27(53(57)58)19-29(28)37(22-36(39)54)68(61,62)63/h3-22,43,52,54-56H,1-2H3,(H,61,62,63)(H,64,65,66)
InChIKey
BCPNOWKKINQPFP-UHFFFAOYSA-N
Compound name
4-[[5-[[4-[(4-anilino-3-sulfophenyl)diazenyl]-5-(methanesulfonamido)-2-methylphenyl]diazenyl]-2,4-dihydroxy-3-phenyldiazenylphenyl]diazenyl]-3-hydroxy-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

995.14215 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.14943 298.4
[M+Na]+ 1018.1314 311.4
[M-H]- 994.13487 306.0
[M+NH4]+ 1013.1760 307.2
[M+K]+ 1034.1053 302.1
[M+H-H2O]+ 978.13941 284.4
[M+HCOO]- 1040.1404 307.0
[M+CH3COO]- 1054.1560 308.7
[M+Na-2H]- 1016.1168 339.7
[M]+ 995.14160 357.1
[M]- 995.14270 357.1
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.