CID 482996

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

Structural Information

Molecular Formula
C41H36N6O13S2
SMILES
C1=CC(=CC=C1CCCC(=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)CCCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H36N6O13S2/c48-35(49)5-1-3-23-7-11-27(12-8-23)44-46-37-33(61(55,56)57)21-25-19-29(15-17-31(25)39(37)52)42-41(54)43-30-16-18-32-26(20-30)22-34(62(58,59)60)38(40(32)53)47-45-28-13-9-24(10-14-28)4-2-6-36(50)51/h7-22,52-53H,1-6H2,(H,48,49)(H,50,51)(H2,42,43,54)(H,55,56,57)(H,58,59,60)
InChIKey
JULUYZROUPXVFB-UHFFFAOYSA-N
Compound name
4-[4-[[6-[[6-[[4-(3-carboxypropyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

884.17816 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.18544 287.7
[M+Na]+ 907.16738 298.5
[M-H]- 883.17088 292.4
[M+NH4]+ 902.21198 293.9
[M+K]+ 923.14132 287.3
[M+H-H2O]+ 867.17542 270.5
[M+HCOO]- 929.17636 294.3
[M+CH3COO]- 943.19201 296.6
[M+Na-2H]- 905.15283 316.2
[M]+ 884.17761 330.6
[M]- 884.17871 330.6
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