CID 23520342

98635-31-5

Structural Information

Molecular Formula
C27H27FN8O10S3
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCOCCS(=O)(=O)C=C)F)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C27H27FN8O10S3/c1-3-47(38,39)12-11-46-10-9-29-26-32-25(28)33-27(34-26)31-17-7-8-21(22(14-17)30-16(2)37)36-35-18-13-20-19(24(15-18)49(43,44)45)5-4-6-23(20)48(40,41)42/h3-8,13-15H,1,9-12H2,2H3,(H,30,37)(H,40,41,42)(H,43,44,45)(H2,29,31,32,33,34)
InChIKey
OMQCFKNSQASZRO-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

738.0996 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.10688 252.4
[M+Na]+ 761.08882 263.1
[M-H]- 737.09232 250.1
[M+NH4]+ 756.13342 256.3
[M+K]+ 777.06276 247.9
[M+H-H2O]+ 721.09686 236.6
[M+HCOO]- 783.09780 257.5
[M+CH3COO]- 797.11345 285.0
[M+Na-2H]- 759.07427 269.0
[M]+ 738.09905 286.0
[M]- 738.10015 286.0
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