CID 172356

Dtxsid00890024

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 250.1
[M+Na]+ 743.06012 261.3
[M-H]- 719.06362 252.6
[M+NH4]+ 738.10472 255.2
[M+K]+ 759.03406 247.9
[M+H-H2O]+ 703.06816 233.7
[M+HCOO]- 765.06910 256.6
[M+CH3COO]- 779.08475 286.5
[M+Na-2H]- 741.04557 272.4
[M]+ 720.07035 280.3
[M]- 720.07145 280.3
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.