PubChemLite - Ahpba 6 (C24H34ClN3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCOC3)O)Cl

InChI

InChI=1S/C24H34ClN3O6/c1-24(2,3)27-21(30)19-12-16(25)13-28(19)22(31)20(29)18(11-15-7-5-4-6-8-15)26-23(32)34-17-9-10-33-14-17/h4-8,16-20,29H,9-14H2,1-3H3,(H,26,32)(H,27,30)/t16-,17?,18-,19-,20-/m0/s1

InChIKey

IDJAUZIPAOSSES-CRJJDSQLSA-N

Compound name

oxolan-3-yl N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-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]+	496.22090	218.3
[M+Na]+	518.20284	216.7
[M-H]-	494.20634	224.9
[M+NH4]+	513.24744	224.7
[M+K]+	534.17678	215.9
[M+H-H2O]+	478.21088	211.3
[M+HCOO]-	540.21182	225.7
[M+CH3COO]-	554.22747	237.6
[M+Na-2H]-	516.18829	211.5
[M]+	495.21307	218.0
[M]-	495.21417	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.22090

218.3

[M+Na]+

518.20284

216.7

[M-H]-

494.20634

224.9

[M+NH4]+

513.24744

224.7

[M+K]+

534.17678

215.9

[M+H-H2O]+

478.21088

211.3

[M+HCOO]-

540.21182

225.7

[M+CH3COO]-

554.22747

237.6

[M+Na-2H]-

516.18829

211.5

[M]+

495.21307

218.0

[M]-

495.21417

218.0

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

Ahpba 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe