PubChemLite - Sitagliptin metabolite m2 (cis) (C16H13F6N5O)

Structural Information

Molecular Formula

SMILES

C1[C@@H](NC2CN3C(=NN=C3C(F)(F)F)CN2C1=O)CC4=CC(=C(C=C4F)F)F

InChI

InChI=1S/C16H13F6N5O/c17-9-4-11(19)10(18)2-7(9)1-8-3-14(28)26-6-13-24-25-15(16(20,21)22)27(13)5-12(26)23-8/h2,4,8,12,23H,1,3,5-6H2/t8-,12?/m0/s1

InChIKey

HQGOPQYWCCXSMH-KBPLZSHQSA-N

Compound name

(11S)-6-(trifluoromethyl)-11-[(2,4,5-trifluorophenyl)methyl]-1,4,5,7,10-pentazatricyclo[7.4.0.03,7]trideca-3,5-dien-13-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	406.10970	197.7
[M+Na]+	428.09164	208.8
[M-H]-	404.09514	191.2
[M+NH4]+	423.13624	205.1
[M+K]+	444.06558	199.3
[M+H-H2O]+	388.09968	182.5
[M+HCOO]-	450.10062	199.6
[M+CH3COO]-	464.11627	203.1
[M+Na-2H]-	426.07709	194.4
[M]+	405.10187	187.3
[M]-	405.10297	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.10970

197.7

[M+Na]+

428.09164

208.8

[M-H]-

404.09514

191.2

[M+NH4]+

423.13624

205.1

[M+K]+

444.06558

199.3

[M+H-H2O]+

388.09968

182.5

[M+HCOO]-

450.10062

199.6

[M+CH3COO]-

464.11627

203.1

[M+Na-2H]-

426.07709

194.4

[M]+

405.10187

187.3

[M]-

405.10297

187.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sitagliptin metabolite m2 (cis)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe