PubChemLite - Chembl294332 (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26N2O5/c1-3-29-21(26)10-9-18(13-17-11-12-24-22(17)27)25-23(28)19-14-20(30-15(19)2)16-7-5-4-6-8-16/h4-10,14,17-18H,3,11-13H2,1-2H3,(H,24,27)(H,25,28)/b10-9+/t17-,18+/m0/s1

InChIKey

WSSVOQXLYLWPSH-GBXWSJCFSA-N

Compound name

ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)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]+	411.19145	200.7
[M+Na]+	433.17339	203.3
[M-H]-	409.17689	208.1
[M+NH4]+	428.21799	210.3
[M+K]+	449.14733	200.2
[M+H-H2O]+	393.18143	192.4
[M+HCOO]-	455.18237	218.1
[M+CH3COO]-	469.19802	222.5
[M+Na-2H]-	431.15884	195.0
[M]+	410.18362	201.0
[M]-	410.18472	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19145

200.7

[M+Na]+

433.17339

203.3

[M-H]-

409.17689

208.1

[M+NH4]+

428.21799

210.3

[M+K]+

449.14733

200.2

[M+H-H2O]+

393.18143

192.4

[M+HCOO]-

455.18237

218.1

[M+CH3COO]-

469.19802

222.5

[M+Na-2H]-

431.15884

195.0

[M]+

410.18362

201.0

[M]-

410.18472

201.0

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

Chembl294332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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