PubChemLite - N-boc-sitagliptin (C21H23F6N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2

InChI

InChI=1S/C21H23F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h7,9,12H,4-6,8,10H2,1-3H3,(H,28,34)/t12-/m1/s1

InChIKey

RHCVXZBZEKGRQP-GFCCVEGCSA-N

Compound name

tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

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]+	508.17778	217.5
[M+Na]+	530.15972	224.4
[M-H]-	506.16322	212.7
[M+NH4]+	525.20432	221.4
[M+K]+	546.13366	219.0
[M+H-H2O]+	490.16776	203.3
[M+HCOO]-	552.16870	221.1
[M+CH3COO]-	566.18435	243.3
[M+Na-2H]-	528.14517	213.5
[M]+	507.16995	211.9
[M]-	507.17105	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17778

217.5

[M+Na]+

530.15972

224.4

[M-H]-

506.16322

212.7

[M+NH4]+

525.20432

221.4

[M+K]+

546.13366

219.0

[M+H-H2O]+

490.16776

203.3

[M+HCOO]-

552.16870

221.1

[M+CH3COO]-

566.18435

243.3

[M+Na-2H]-

528.14517

213.5

[M]+

507.16995

211.9

[M]-

507.17105

211.9

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

N-boc-sitagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe