PubChemLite - Ahpba 14 (C25H34ClN3O6)

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]3COCC=C3)O)Cl

InChI

InChI=1S/C25H34ClN3O6/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/h4-10,17-21,30H,11-15H2,1-3H3,(H,27,33)(H,28,31)/t17-,18-,19-,20-,21-/m0/s1

InChIKey

DBFZXEPYTYQUGC-SXYSDOLCSA-N

Compound name

[(3S)-3,6-dihydro-2H-pyran-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]+	508.22090	219.5
[M+Na]+	530.20284	217.9
[M-H]-	506.20634	225.6
[M+NH4]+	525.24744	223.5
[M+K]+	546.17678	216.7
[M+H-H2O]+	490.21088	211.3
[M+HCOO]-	552.21182	225.8
[M+CH3COO]-	566.22747	240.9
[M+Na-2H]-	528.18829	214.4
[M]+	507.21307	218.9
[M]-	507.21417	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.22090

219.5

[M+Na]+

530.20284

217.9

[M-H]-

506.20634

225.6

[M+NH4]+

525.24744

223.5

[M+K]+

546.17678

216.7

[M+H-H2O]+

490.21088

211.3

[M+HCOO]-

552.21182

225.8

[M+CH3COO]-

566.22747

240.9

[M+Na-2H]-

528.18829

214.4

[M]+

507.21307

218.9

[M]-

507.21417

218.9

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

Ahpba 14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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