PubChemLite - 63328-40-5 (C29H29N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C29H29N3O5/c1-36-28(34)26(16-20-10-4-2-5-11-20)31-27(33)25(17-22-18-30-24-15-9-8-14-23(22)24)32-29(35)37-19-21-12-6-3-7-13-21/h2-15,18,25-26,30H,16-17,19H2,1H3,(H,31,33)(H,32,35)/t25-,26-/m0/s1

InChIKey

DKLQIJKHIGPFSU-UIOOFZCWSA-N

Compound name

methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate

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]+	500.21800	218.7
[M+Na]+	522.19994	218.7
[M-H]-	498.20344	225.6
[M+NH4]+	517.24454	223.6
[M+K]+	538.17388	214.9
[M+H-H2O]+	482.20798	207.5
[M+HCOO]-	544.20892	236.6
[M+CH3COO]-	558.22457	241.1
[M+Na-2H]-	520.18539	218.0
[M]+	499.21017	220.2
[M]-	499.21127	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.21800

218.7

[M+Na]+

522.19994

218.7

[M-H]-

498.20344

225.6

[M+NH4]+

517.24454

223.6

[M+K]+

538.17388

214.9

[M+H-H2O]+

482.20798

207.5

[M+HCOO]-

544.20892

236.6

[M+CH3COO]-

558.22457

241.1

[M+Na-2H]-

520.18539

218.0

[M]+

499.21017

220.2

[M]-

499.21127

220.2

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

63328-40-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe