PubChemLite - Schembl7710747 (C29H33N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)CC(=O)C2=CC=C(N2)C3=CC=CC=C3C

InChI

InChI=1S/C29H33N3O5/c1-4-8-20(18-26(33)25-13-12-24(32-25)23-10-7-6-9-19(23)3)29(36)31-22(11-14-27(34)37-5-2)17-21-15-16-30-28(21)35/h1,6-7,9-14,20-22,32H,5,8,15-18H2,2-3H3,(H,30,35)(H,31,36)/b14-11+/t20-,21+,22-/m1/s1

InChIKey

SZTURPUPRSJDDF-LGJFSRIKSA-N

Compound name

ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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]+	504.24931	228.2
[M+Na]+	526.23125	230.2
[M-H]-	502.23475	228.4
[M+NH4]+	521.27585	231.4
[M+K]+	542.20519	222.4
[M+H-H2O]+	486.23929	212.1
[M+HCOO]-	548.24023	234.5
[M+CH3COO]-	562.25588	241.4
[M+Na-2H]-	524.21670	215.9
[M]+	503.24148	220.0
[M]-	503.24258	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.24931

228.2

[M+Na]+

526.23125

230.2

[M-H]-

502.23475

228.4

[M+NH4]+

521.27585

231.4

[M+K]+

542.20519

222.4

[M+H-H2O]+

486.23929

212.1

[M+HCOO]-

548.24023

234.5

[M+CH3COO]-

562.25588

241.4

[M+Na-2H]-

524.21670

215.9

[M]+

503.24148

220.0

[M]-

503.24258

220.0

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

Schembl7710747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe