CID 109868

68238-92-6

Structural Information

Molecular Formula
C31H19ClF2N6O14S4
SMILES
C1=CC(=CC(=C1)NC2=C(C(=NC(=N2)F)F)Cl)C(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H19ClF2N6O14S4/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
GZVGASXHTBQOTJ-UHFFFAOYSA-N
Compound name
5-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

899.9499 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.95718 197.0
[M+Na]+ 922.93912 205.4
[M+NH4]+ 917.98372 202.8
[M+K]+ 938.91306 207.8
[M-H]- 898.94262 197.8
[M+Na-2H]- 920.92457 226.7
[M]+ 899.94935 200.6
[M]- 899.95045 200.6
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