PubChemLite - Ahpba 8 (C24H34ClN3O5S)

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)OC3CCSC3)O)Cl

InChI

InChI=1S/C24H34ClN3O5S/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)33-17-9-10-34-14-17/h4-8,16-20,29H,9-14H2,1-3H3,(H,26,32)(H,27,30)/t16-,17?,18-,19-,20-/m0/s1

InChIKey

VSMILTUDWYZPLU-CRJJDSQLSA-N

Compound name

thiolan-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]+	512.19805	221.9
[M+Na]+	534.17999	220.5
[M-H]-	510.18349	227.9
[M+NH4]+	529.22459	229.9
[M+K]+	550.15393	217.8
[M+H-H2O]+	494.18803	215.7
[M+HCOO]-	556.18897	225.3
[M+CH3COO]-	570.20462	238.1
[M+Na-2H]-	532.16544	213.6
[M]+	511.19022	222.4
[M]-	511.19132	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.19805

221.9

[M+Na]+

534.17999

220.5

[M-H]-

510.18349

227.9

[M+NH4]+

529.22459

229.9

[M+K]+

550.15393

217.8

[M+H-H2O]+

494.18803

215.7

[M+HCOO]-

556.18897

225.3

[M+CH3COO]-

570.20462

238.1

[M+Na-2H]-

532.16544

213.6

[M]+

511.19022

222.4

[M]-

511.19132

222.4

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

Ahpba 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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