CID 166103

70209-88-0

Structural Information

Molecular Formula
C39H29N7O15S2
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C(C(=C2C=C1)N=NC3=C(C=C(C4=C3C=CC(=C4)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O)OC)O)S(=O)(=O)O)N=NC6=CC=CC=C6C(=O)O
InChI
InChI=1S/C39H29N7O15S2/c1-18(47)34(44-42-28-6-4-3-5-24(28)38(51)52)37(50)40-19-7-10-23-26(13-19)33(63(58,59)60)17-31(49)35(23)45-46-36-22-11-9-21(62(55,56)57)15-25(22)29(16-32(36)61-2)43-41-20-8-12-30(48)27(14-20)39(53)54/h3-17,34,48-49H,1-2H3,(H,40,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
KUMWMVNJLFHISJ-UHFFFAOYSA-N
Compound name
5-[[4-[[6-[[2-[(2-carboxyphenyl)diazenyl]-3-oxobutanoyl]amino]-2-hydroxy-4-sulfonaphthalen-1-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

899.11633 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.12361 289.2
[M+Na]+ 922.10555 298.6
[M-H]- 898.10905 295.8
[M+NH4]+ 917.15015 295.6
[M+K]+ 938.07949 287.3
[M+H-H2O]+ 882.11359 272.1
[M+HCOO]- 944.11453 295.9
[M+CH3COO]- 958.13018 298.1
[M+Na-2H]- 920.09100 320.5
[M]+ 899.11578 334.5
[M]- 899.11688 334.5
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.