CID 11688894

Bisegliptin

Structural Information

Molecular Formula
C18H26FN3O3
SMILES
CCOC(=O)C12CCC(CC1)(CC2)NCC(=O)N3C[C@H](C[C@H]3C#N)F
InChI
InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17?,18?/m0/s1
InChIKey
AKFNKZFJBFQFAA-DIOPXHOYSA-N
Compound name
ethyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1153
Patents

351.19583 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.20311 180.4
[M+Na]+ 374.18505 186.5
[M-H]- 350.18855 176.7
[M+NH4]+ 369.22965 199.4
[M+K]+ 390.15899 176.7
[M+H-H2O]+ 334.19309 167.8
[M+HCOO]- 396.19403 184.6
[M+CH3COO]- 410.20968 225.5
[M+Na-2H]- 372.17050 184.3
[M]+ 351.19528 174.8
[M]- 351.19638 174.8
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