CID 136056743

86242-87-7

Structural Information

Molecular Formula
C39H29N5O17S4
SMILES
C1=CC=C(C=C1)C2=CC(C(C=C2)(N=NC3=CC(=C4C=CC=C(C4=C3O)S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC(=C6C=C(C=C(C6=C5O)S(=O)(=O)O)NC(=O)C7=CC=CC=C7)S(=O)(=O)O)(O)O
InChI
InChI=1S/C39H29N5O17S4/c45-35-27(18-30(63(53,54)55)25-12-7-13-29(33(25)35)62(50,51)52)41-43-38(15-14-23(20-39(38,48)49)21-8-3-1-4-9-21)44-42-28-19-31(64(56,57)58)26-16-24(40-37(47)22-10-5-2-6-11-22)17-32(65(59,60)61)34(26)36(28)46/h1-20,45-46,48-49H,(H,40,47)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
MIQWQPWHMSTKLB-UHFFFAOYSA-N
Compound name
7-benzamido-3-[[6,6-dihydroxy-1-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]-4-phenylcyclohexa-2,4-dien-1-yl]diazenyl]-4-hydroxynaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

967.0441 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.05138 267.1
[M+Na]+ 990.03332 274.2
[M+NH4]+ 985.07792 272.4
[M+K]+ 1006.0073 273.3
[M-H]- 966.03682 267.6
[M+Na-2H]- 988.01877 294.9
[M]+ 967.04355 271.0
[M]- 967.04465 271.0
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.