PubChemLite - Schembl4687072 (C29H34N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CC3=CC=CC=C3)C(=O)O)COC)C4=NC=CS4)OC

InChI

InChI=1S/C29H34N2O5S/c1-28(2,3)22-12-11-20(15-23(22)36-5)26(32)31-24(25-30-13-14-37-25)21(18-35-4)17-29(31,27(33)34)16-19-9-7-6-8-10-19/h6-15,21,24H,16-18H2,1-5H3,(H,33,34)/t21-,24-,29+/m1/s1

InChIKey

LEPSNMJPPHCWGT-OGQCEUPSSA-N

Compound name

(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

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]+	523.22618	226.7
[M+Na]+	545.20812	231.5
[M-H]-	521.21162	236.2
[M+NH4]+	540.25272	235.2
[M+K]+	561.18206	227.6
[M+H-H2O]+	505.21616	218.9
[M+HCOO]-	567.21710	236.5
[M+CH3COO]-	581.23275	239.8
[M+Na-2H]-	543.19357	220.5
[M]+	522.21835	232.7
[M]-	522.21945	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.22618

226.7

[M+Na]+

545.20812

231.5

[M-H]-

521.21162

236.2

[M+NH4]+

540.25272

235.2

[M+K]+

561.18206

227.6

[M+H-H2O]+

505.21616

218.9

[M+HCOO]-

567.21710

236.5

[M+CH3COO]-

581.23275

239.8

[M+Na-2H]-

543.19357

220.5

[M]+

522.21835

232.7

[M]-

522.21945

232.7

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

Schembl4687072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe