PubChemLite - Ahpba 15 (C25H36ClN3O6)

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)O[C@H]3CCCOC3)O)Cl

InChI

InChI=1S/C25H36ClN3O6/c1-25(2,3)28-22(31)20-13-17(26)14-29(20)23(32)21(30)19(12-16-8-5-4-6-9-16)27-24(33)35-18-10-7-11-34-15-18/h4-6,8-9,17-21,30H,7,10-15H2,1-3H3,(H,27,33)(H,28,31)/t17-,18-,19-,20-,21-/m0/s1

InChIKey

UGBMMNWHCMMASC-SXYSDOLCSA-N

Compound name

[(3S)-oxan-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]+	510.23656	220.1
[M+Na]+	532.21850	217.6
[M-H]-	508.22200	225.8
[M+NH4]+	527.26310	224.1
[M+K]+	548.19244	216.5
[M+H-H2O]+	492.22654	212.1
[M+HCOO]-	554.22748	225.0
[M+CH3COO]-	568.24313	241.3
[M+Na-2H]-	530.20395	214.3
[M]+	509.22873	218.1
[M]-	509.22983	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.23656

220.1

[M+Na]+

532.21850

217.6

[M-H]-

508.22200

225.8

[M+NH4]+

527.26310

224.1

[M+K]+

548.19244

216.5

[M+H-H2O]+

492.22654

212.1

[M+HCOO]-

554.22748

225.0

[M+CH3COO]-

568.24313

241.3

[M+Na-2H]-

530.20395

214.3

[M]+

509.22873

218.1

[M]-

509.22983

218.1

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

Ahpba 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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