CID 479700

3-[4-[(e)-[6-[[6-[(e)-[4-(2-carboxyethyl)phenyl]azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-1-hydroxy-3-sulfo-2-naphthyl]azo]phenyl]propanoic acid

Structural Information

Molecular Formula
C39H32N6O13S2
SMILES
C1=CC(=CC=C1CCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)CCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H32N6O13S2/c46-33(47)15-5-21-1-7-25(8-2-21)42-44-35-31(59(53,54)55)19-23-17-27(11-13-29(23)37(35)50)40-39(52)41-28-12-14-30-24(18-28)20-32(60(56,57)58)36(38(30)51)45-43-26-9-3-22(4-10-26)6-16-34(48)49/h1-4,7-14,17-20,50-51H,5-6,15-16H2,(H,46,47)(H,48,49)(H2,40,41,52)(H,53,54,55)(H,56,57,58)
InChIKey
XEQBIJJQMOOFFJ-UHFFFAOYSA-N
Compound name
3-[4-[[6-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

856.14685 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.15413 282.3
[M+Na]+ 879.13607 293.1
[M-H]- 855.13957 287.0
[M+NH4]+ 874.18067 288.6
[M+K]+ 895.11001 282.1
[M+H-H2O]+ 839.14411 265.3
[M+HCOO]- 901.14505 289.1
[M+CH3COO]- 915.16070 291.5
[M+Na-2H]- 877.12152 310.6
[M]+ 856.14630 325.3
[M]- 856.14740 325.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe