PubChemLite - 75539-79-6 (C28H29N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24+/m0/s1

InChIKey

ZSOSVHOISBSKID-BJKOFHAPSA-N

Compound name

2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic 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]+	504.21291	219.1
[M+Na]+	526.19485	215.8
[M-H]-	502.19835	225.0
[M+NH4]+	521.23945	221.5
[M+K]+	542.16879	213.9
[M+H-H2O]+	486.20289	207.4
[M+HCOO]-	548.20383	237.2
[M+CH3COO]-	562.21948	245.0
[M+Na-2H]-	524.18030	217.4
[M]+	503.20508	217.8
[M]-	503.20618	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21291

219.1

[M+Na]+

526.19485

215.8

[M-H]-

502.19835

225.0

[M+NH4]+

521.23945

221.5

[M+K]+

542.16879

213.9

[M+H-H2O]+

486.20289

207.4

[M+HCOO]-

548.20383

237.2

[M+CH3COO]-

562.21948

245.0

[M+Na-2H]-

524.18030

217.4

[M]+

503.20508

217.8

[M]-

503.20618

217.8

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

75539-79-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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