PubChemLite - Schembl7711045 (C26H31N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)CC(=O)C3=CC=CN3

InChI

InChI=1S/C26H31N3O5/c1-2-34-24(31)11-10-21(16-19-12-14-28-25(19)32)29-26(33)20(15-18-7-4-3-5-8-18)17-23(30)22-9-6-13-27-22/h3-11,13,19-21,27H,2,12,14-17H2,1H3,(H,28,32)(H,29,33)/b11-10+/t19-,20+,21+/m0/s1

InChIKey

NAYKGYIPXWBEBJ-ONGOXGJESA-N

Compound name

ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-(1H-pyrrol-2-yl)butanoyl]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]+	466.23366	213.8
[M+Na]+	488.21560	212.0
[M-H]-	464.21910	216.9
[M+NH4]+	483.26020	219.4
[M+K]+	504.18954	207.7
[M+H-H2O]+	448.22364	203.9
[M+HCOO]-	510.22458	226.5
[M+CH3COO]-	524.24023	229.9
[M+Na-2H]-	486.20105	205.2
[M]+	465.22583	210.5
[M]-	465.22693	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23366

213.8

[M+Na]+

488.21560

212.0

[M-H]-

464.21910

216.9

[M+NH4]+

483.26020

219.4

[M+K]+

504.18954

207.7

[M+H-H2O]+

448.22364

203.9

[M+HCOO]-

510.22458

226.5

[M+CH3COO]-

524.24023

229.9

[M+Na-2H]-

486.20105

205.2

[M]+

465.22583

210.5

[M]-

465.22693

210.5

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

Schembl7711045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe