CID 65913

Satigrel

Structural Information

Molecular Formula
C20H19NO4
SMILES
COC1=CC=C(C=C1)C(=C(CCC(=O)O)C#N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23)
InChIKey
GRVCTHTXJDYIHB-UHFFFAOYSA-N
Compound name
4-cyano-5,5-bis(4-methoxyphenyl)pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

797
Patents

337.1314 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13868 184.6
[M+Na]+ 360.12062 191.9
[M-H]- 336.12412 188.2
[M+NH4]+ 355.16522 195.4
[M+K]+ 376.09456 186.8
[M+H-H2O]+ 320.12866 170.0
[M+HCOO]- 382.12960 200.2
[M+CH3COO]- 396.14525 218.8
[M+Na-2H]- 358.10607 183.4
[M]+ 337.13085 181.3
[M]- 337.13195 181.3
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