CID 483085

4-[4-[(e)-[1-hydroxy-6-[[2-[[5-hydroxy-6-[(e)-[4-(4-hydroxy-4-oxo-butyl)phenyl]azo]-7-sulfo-2-naphthyl]amino]-2-oxo-acetyl]amino]-3-sulfo-2-naphthyl]azo]phenyl]butanoic acid

Structural Information

Molecular Formula
C42H36N6O14S2
SMILES
C1=CC(=CC=C1CCCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)CCCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H36N6O14S2/c49-35(50)5-1-3-23-7-11-27(12-8-23)45-47-37-33(63(57,58)59)21-25-19-29(15-17-31(25)39(37)53)43-41(55)42(56)44-30-16-18-32-26(20-30)22-34(64(60,61)62)38(40(32)54)48-46-28-13-9-24(10-14-28)4-2-6-36(51)52/h7-22,53-54H,1-6H2,(H,43,55)(H,44,56)(H,49,50)(H,51,52)(H,57,58,59)(H,60,61,62)
InChIKey
DTEQYAMNLPNJAQ-UHFFFAOYSA-N
Compound name
4-[4-[[6-[[2-[[6-[[4-(3-carboxypropyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

912.1731 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.18038 290.3
[M+Na]+ 935.16232 300.5
[M-H]- 911.16582 295.9
[M+NH4]+ 930.20692 296.6
[M+K]+ 951.13626 289.0
[M+H-H2O]+ 895.17036 272.8
[M+HCOO]- 957.17130 296.9
[M+CH3COO]- 971.18695 299.1
[M+Na-2H]- 933.14777 319.6
[M]+ 912.17255 333.9
[M]- 912.17365 333.9
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

patents stripe