PubChemLite - Schembl7710673 (C25H30N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30N4O5/c1-2-34-22(30)11-10-19(16-18-12-14-27-23(18)31)28-25(33)21(15-17-7-4-3-5-8-17)29-24(32)20-9-6-13-26-20/h3-11,13,18-19,21,26H,2,12,14-16H2,1H3,(H,27,31)(H,28,33)(H,29,32)/b11-10+/t18-,19+,21-/m0/s1

InChIKey

FYLVFCPHXGRNBO-WSSLVXAKSA-N

Compound name

ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-(1H-pyrrole-2-carbonylamino)propanoyl]amino]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]+	467.22890	211.4
[M+Na]+	489.21084	209.2
[M-H]-	465.21434	214.8
[M+NH4]+	484.25544	216.7
[M+K]+	505.18478	205.4
[M+H-H2O]+	449.21888	201.3
[M+HCOO]-	511.21982	225.6
[M+CH3COO]-	525.23547	231.8
[M+Na-2H]-	487.19629	204.4
[M]+	466.22107	207.1
[M]-	466.22217	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.22890

211.4

[M+Na]+

489.21084

209.2

[M-H]-

465.21434

214.8

[M+NH4]+

484.25544

216.7

[M+K]+

505.18478

205.4

[M+H-H2O]+

449.21888

201.3

[M+HCOO]-

511.21982

225.6

[M+CH3COO]-

525.23547

231.8

[M+Na-2H]-

487.19629

204.4

[M]+

466.22107

207.1

[M]-

466.22217

207.1

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

Schembl7710673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe