PubChemLite - Cpf ester (C24H26N2O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C24H26N2O6/c1-31-24(30)22(28)26-14-8-13-20(26)21(27)25-19(15-17-9-4-2-5-10-17)23(29)32-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,27)/t19-,20-/m0/s1

InChIKey

DQPXNIBWDJBVFH-PMACEKPBSA-N

Compound name

benzyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

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]+	439.18636	204.2
[M+Na]+	461.16830	204.3
[M-H]-	437.17180	211.2
[M+NH4]+	456.21290	211.8
[M+K]+	477.14224	202.7
[M+H-H2O]+	421.17634	193.9
[M+HCOO]-	483.17728	221.0
[M+CH3COO]-	497.19293	227.6
[M+Na-2H]-	459.15375	199.7
[M]+	438.17853	204.4
[M]-	438.17963	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.18636

204.2

[M+Na]+

461.16830

204.3

[M-H]-

437.17180

211.2

[M+NH4]+

456.21290

211.8

[M+K]+

477.14224

202.7

[M+H-H2O]+

421.17634

193.9

[M+HCOO]-

483.17728

221.0

[M+CH3COO]-

497.19293

227.6

[M+Na-2H]-

459.15375

199.7

[M]+

438.17853

204.4

[M]-

438.17963

204.4

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

Cpf ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe