CID 170840365

Ovczapzyxftxhb-uhfffaoysa-h

Structural Information

Molecular Formula
C24H16ClF2N7O12S3
SMILES
C1=CC=C(C(=C1)C(=NNC2=C(C(=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)NC4=C(C(=NC(=N4)F)F)Cl)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H16ClF2N7O12S3/c25-18-20(26)29-24(27)30-22(18)28-10-5-6-14(13(7-10)23(36)37)31-33-21(12-3-1-2-4-16(12)48(41,42)43)34-32-15-8-11(47(38,39)40)9-17(19(15)35)49(44,45)46/h1-9,32,35H,(H,36,37)(H,28,29,30)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
BVGNWQJBSFUUMV-UHFFFAOYSA-N
Compound name
5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[N-(2-hydroxy-3,5-disulfoanilino)-C-(2-sulfophenyl)carbonimidoyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.9676 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.97488 238.7
[M+Na]+ 785.95682 250.3
[M-H]- 761.96032 240.0
[M+NH4]+ 781.00142 244.0
[M+K]+ 801.93076 236.0
[M+H-H2O]+ 745.96486 223.6
[M+HCOO]- 807.96580 245.5
[M+CH3COO]- 821.98145 248.9
[M+Na-2H]- 783.94227 261.4
[M]+ 762.96705 275.0
[M]- 762.96815 275.0
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.