PubChemLite - Schembl11450356 (C24H30N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C24H30N2O5/c1-4-17(2)21(23(28)30-3)26-22(27)20(15-18-11-7-5-8-12-18)25-24(29)31-16-19-13-9-6-10-14-19/h5-14,17,20-21H,4,15-16H2,1-3H3,(H,25,29)(H,26,27)/t17-,20-,21-/m0/s1

InChIKey

WZSUXIAHPZSVNT-YYWHXJBOSA-N

Compound name

methyl (2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

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]+	427.22276	206.4
[M+Na]+	449.20470	205.5
[M-H]-	425.20820	211.1
[M+NH4]+	444.24930	214.1
[M+K]+	465.17864	204.5
[M+H-H2O]+	409.21274	196.3
[M+HCOO]-	471.21368	225.0
[M+CH3COO]-	485.22933	232.4
[M+Na-2H]-	447.19015	203.1
[M]+	426.21493	208.4
[M]-	426.21603	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.22276

206.4

[M+Na]+

449.20470

205.5

[M-H]-

425.20820

211.1

[M+NH4]+

444.24930

214.1

[M+K]+

465.17864

204.5

[M+H-H2O]+

409.21274

196.3

[M+HCOO]-

471.21368

225.0

[M+CH3COO]-

485.22933

232.4

[M+Na-2H]-

447.19015

203.1

[M]+

426.21493

208.4

[M]-

426.21603

208.4

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

Schembl11450356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe