CID 172356

68992-04-1

Structural Information

Molecular Formula
C27H25N6O12PS2
SMILES
CC1=C(C(=O)N(C(=C1C(=O)N)O)CCC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C(C=C3)N=NC4=CC(=CC=C4)P(=O)(O)O)S(=O)(=O)O
InChI
InChI=1S/C27H25N6O12PS2/c1-15-23(25(28)34)26(35)33(12-11-16-5-8-20(9-6-16)47(40,41)42)27(36)24(15)32-31-21-10-7-18(14-22(21)48(43,44)45)30-29-17-3-2-4-19(13-17)46(37,38)39/h2-10,13-14,35H,11-12H2,1H3,(H2,28,34)(H2,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
NTGXZLSTWOVPFB-UHFFFAOYSA-N
Compound name
2-[[5-carbamoyl-6-hydroxy-4-methyl-2-oxo-1-[2-(4-sulfophenyl)ethyl]pyridin-3-yl]diazenyl]-5-[(3-phosphonophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

720.0709 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.07818 239.6
[M+Na]+ 743.06012 245.9
[M+NH4]+ 738.10472 243.6
[M+K]+ 759.03406 242.4
[M-H]- 719.06362 237.4
[M+Na-2H]- 741.04557 260.7
[M]+ 720.07035 241.8
[M]- 720.07145 241.8
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.