PubChemLite - 127749-90-0 (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36N2O5/c1-27(2,3)34-25(31)23-15-10-16-29(23)18-24(30)22(17-20-11-6-4-7-12-20)28-26(32)33-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,30H,10,15-19H2,1-3H3,(H,28,32)/t22-,23-,24+/m0/s1

InChIKey

XKUVIMUEIJTDOA-KMDXXIMOSA-N

Compound name

tert-butyl (2S)-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylate

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]+	469.26970	215.3
[M+Na]+	491.25164	213.9
[M-H]-	467.25514	220.6
[M+NH4]+	486.29624	221.5
[M+K]+	507.22558	211.5
[M+H-H2O]+	451.25968	205.5
[M+HCOO]-	513.26062	228.5
[M+CH3COO]-	527.27627	233.4
[M+Na-2H]-	489.23709	211.2
[M]+	468.26187	214.9
[M]-	468.26297	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.26970

215.3

[M+Na]+

491.25164

213.9

[M-H]-

467.25514

220.6

[M+NH4]+

486.29624

221.5

[M+K]+

507.22558

211.5

[M+H-H2O]+

451.25968

205.5

[M+HCOO]-

513.26062

228.5

[M+CH3COO]-

527.27627

233.4

[M+Na-2H]-

489.23709

211.2

[M]+

468.26187

214.9

[M]-

468.26297

214.9

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

127749-90-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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