CID 93402

Benzenesulfonic acid, 3-(benzoylamino)-4-hydroxy-5-((1-(((4'-((2-((2-hydroxy-5-(methylsulfonyl)phenyl)azo)-1,3-dioxobutyl)amino)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)azo)-, monosodium salt

Structural Information

Molecular Formula
C42H39N7O14S2
SMILES
CC(=O)C(C(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=CC(=C3)S(=O)(=O)C)O)OC)OC)N=NC4=CC(=CC(=C4O)NC(=O)C5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C42H39N7O14S2/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61)
InChIKey
OGSKDEPXAMXHSI-UHFFFAOYSA-N
Compound name
3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

929.19965 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.20693 295.1
[M+Na]+ 952.18887 304.0
[M-H]- 928.19237 303.2
[M+NH4]+ 947.23347 301.6
[M+K]+ 968.16281 291.0
[M+H-H2O]+ 912.19691 275.6
[M+HCOO]- 974.19785 301.7
[M+CH3COO]- 988.21350 303.7
[M+Na-2H]- 950.17432 329.5
[M]+ 929.19910 343.0
[M]- 929.20020 343.0
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.