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 252.5
[M+Na]+ 988.91242 266.9
[M-H]- 964.91592 251.8
[M+NH4]+ 983.95702 257.9
[M+K]+ 1004.8864 248.8
[M+H-H2O]+ 948.92046 239.9
[M+HCOO]- 1010.9214 259.0
[M+CH3COO]- 1024.9371 261.9
[M+Na-2H]- 986.89787 268.4
[M]+ 965.92265 288.9
[M]- 965.92375 288.9
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.