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 181.4
[M+Na]+ 835.89182 189.3
[M+NH4]+ 830.93642 186.5
[M+K]+ 851.86576 192.5
[M-H]- 811.89532 181.0
[M+Na-2H]- 833.87727 210.1
[M]+ 812.90205 184.1
[M]- 812.90315 184.1
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.