CID 136033736

72139-10-7

Structural Information

Molecular Formula
C24H14ClF2N5O15S4
SMILES
C1=C(C=C(C2=C(C(=CC(=C21)S(=O)(=O)O)N=NC3=C4C(=CC(=CC4=C(C=C3O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O)NC5=C(C(=NC(=N5)F)F)Cl
InChI
InChI=1S/C24H14ClF2N5O15S4/c25-19-22(26)29-24(27)30-23(19)28-7-1-9-14(49(39,40)41)5-11(21(35)18(9)16(2-7)51(45,46)47)31-32-20-13(34)6-15(50(42,43)44)10-3-8(48(36,37)38)4-12(33)17(10)20/h1-6,33-35H,(H,28,29,30)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
MVGPHQXYNLKKLV-UHFFFAOYSA-N
Compound name
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(2,8-dihydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]-4-hydroxynaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

812.9026 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.90988 239.3
[M+Na]+ 835.89182 253.8
[M-H]- 811.89532 241.0
[M+NH4]+ 830.93642 245.5
[M+K]+ 851.86576 237.4
[M+H-H2O]+ 795.89986 229.0
[M+HCOO]- 857.90080 247.0
[M+CH3COO]- 871.91645 250.4
[M+Na-2H]- 833.87727 256.7
[M]+ 812.90205 272.9
[M]- 812.90315 272.9
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.