CID 136125599

Einecs 280-448-3

Structural Information

Molecular Formula
C29H18Cl2F2N10O14S4
SMILES
C1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)NC3=NC(=NC(=N3)Cl)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H18Cl2F2N10O14S4/c30-21-24(32)37-27(33)38-25(21)34-11-1-4-18(60(52,53)54)15(7-11)35-28-39-26(31)40-29(41-28)36-16-9-13(59(49,50)51)5-10-6-19(61(55,56)57)22(23(45)20(10)16)43-42-14-8-12(58(46,47)48)2-3-17(14)44/h1-9,44-45H,(H,34,37,38)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,35,36,39,40,41)
InChIKey
ATOHYNQCFVOGJW-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.9232 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.93048 191.6
[M+Na]+ 988.91242 200.5
[M+NH4]+ 983.95702 198.0
[M+K]+ 1004.8864 203.1
[M-H]- 964.91592 193.1
[M+Na-2H]- 986.89787 220.5
[M]+ 965.92265 195.7
[M]- 965.92375 195.7
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.