PubChemLite - Rpi 313 (C27H35N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O

InChI

InChI=1S/C27H35N3O5/c1-27(2,3)29-24(32)22-15-10-16-30(22)25(33)23(31)21(17-19-11-6-4-7-12-19)28-26(34)35-18-20-13-8-5-9-14-20/h4-9,11-14,21-23,31H,10,15-18H2,1-3H3,(H,28,34)(H,29,32)/t21-,22-,23?/m0/s1

InChIKey

FEDKAIMWKYUZDG-OJSMNCEXSA-N

Compound name

benzyl N-[(2S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-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]+	482.26494	216.2
[M+Na]+	504.24688	213.8
[M-H]-	480.25038	221.6
[M+NH4]+	499.29148	221.4
[M+K]+	520.22082	211.9
[M+H-H2O]+	464.25492	206.5
[M+HCOO]-	526.25586	229.7
[M+CH3COO]-	540.27151	238.3
[M+Na-2H]-	502.23233	212.0
[M]+	481.25711	213.9
[M]-	481.25821	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.26494

216.2

[M+Na]+

504.24688

213.8

[M-H]-

480.25038

221.6

[M+NH4]+

499.29148

221.4

[M+K]+

520.22082

211.9

[M+H-H2O]+

464.25492

206.5

[M+HCOO]-

526.25586

229.7

[M+CH3COO]-

540.27151

238.3

[M+Na-2H]-

502.23233

212.0

[M]+

481.25711

213.9

[M]-

481.25821

213.9

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

Rpi 313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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