PubChemLite - Chembl64143 (C23H26N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C

InChI

InChI=1S/C23H26N2O4/c1-3-29-21(26)9-8-20(14-19-10-11-24-22(19)27)25-23(28)18-7-6-16-12-15(2)4-5-17(16)13-18/h4-9,12-13,19-20H,3,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/b9-8+/t19-,20+/m0/s1

InChIKey

XXJSMQKJAJSHJN-GUKSKWGUSA-N

Compound name

ethyl (E,4S)-4-[(6-methylnaphthalene-2-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]+	395.19655	196.7
[M+Na]+	417.17849	199.7
[M-H]-	393.18199	200.4
[M+NH4]+	412.22309	207.7
[M+K]+	433.15243	194.6
[M+H-H2O]+	377.18653	188.1
[M+HCOO]-	439.18747	212.3
[M+CH3COO]-	453.20312	221.8
[M+Na-2H]-	415.16394	193.3
[M]+	394.18872	195.4
[M]-	394.18982	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.19655

196.7

[M+Na]+

417.17849

199.7

[M-H]-

393.18199

200.4

[M+NH4]+

412.22309

207.7

[M+K]+

433.15243

194.6

[M+H-H2O]+

377.18653

188.1

[M+HCOO]-

439.18747

212.3

[M+CH3COO]-

453.20312

221.8

[M+Na-2H]-

415.16394

193.3

[M]+

394.18872

195.4

[M]-

394.18982

195.4

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

Chembl64143

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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