CID 483084

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

Structural Information

Molecular Formula
C40H32N6O14S2
SMILES
C1=CC(=CC=C1CCC(=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)CCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H32N6O14S2/c47-33(48)15-5-21-1-7-25(8-2-21)43-45-35-31(61(55,56)57)19-23-17-27(11-13-29(23)37(35)51)41-39(53)40(54)42-28-12-14-30-24(18-28)20-32(62(58,59)60)36(38(30)52)46-44-26-9-3-22(4-10-26)6-16-34(49)50/h1-4,7-14,17-20,51-52H,5-6,15-16H2,(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,55,56,57)(H,58,59,60)
InChIKey
XGNILZZCZLDLIP-UHFFFAOYSA-N
Compound name
3-[4-[[6-[[2-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

884.1418 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.14908 285.0
[M+Na]+ 907.13102 295.2
[M-H]- 883.13452 290.6
[M+NH4]+ 902.17562 291.3
[M+K]+ 923.10496 284.0
[M+H-H2O]+ 867.13906 267.7
[M+HCOO]- 929.14000 291.7
[M+CH3COO]- 943.15565 294.1
[M+Na-2H]- 905.11647 314.1
[M]+ 884.14125 328.6
[M]- 884.14235 328.6
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