CID 6918736

Rigosertib

Structural Information

Molecular Formula
C21H25NO8S
SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O
InChI
InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
InChIKey
OWBFCJROIKNMGD-BQYQJAHWSA-N
Compound name
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

95
References

5179
Patents

451.1301 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13738 204.6
[M+Na]+ 474.11932 213.7
[M+NH4]+ 469.16392 207.2
[M+K]+ 490.09326 208.2
[M-H]- 450.12282 204.6
[M+Na-2H]- 472.10477 207.7
[M]+ 451.12955 206.0
[M]- 451.13065 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe