PubChemLite - Chembl479531 (C21H24N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H24N2O6/c1-2-27-20(25)8-5-16(12-15-9-10-22-21(15)26)23-19(24)7-4-14-3-6-17-18(11-14)29-13-28-17/h3-8,11,15-16H,2,9-10,12-13H2,1H3,(H,22,26)(H,23,24)/b7-4+,8-5+/t15-,16+/m0/s1

InChIKey

SVRKNEXEKCRGPU-ZNKHKNALSA-N

Compound name

ethyl (E,4S)-4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]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]+	401.17070	197.3
[M+Na]+	423.15264	199.4
[M-H]-	399.15614	202.2
[M+NH4]+	418.19724	206.9
[M+K]+	439.12658	197.5
[M+H-H2O]+	383.16068	190.3
[M+HCOO]-	445.16162	211.6
[M+CH3COO]-	459.17727	218.9
[M+Na-2H]-	421.13809	193.8
[M]+	400.16287	197.7
[M]-	400.16397	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.17070

197.3

[M+Na]+

423.15264

199.4

[M-H]-

399.15614

202.2

[M+NH4]+

418.19724

206.9

[M+K]+

439.12658

197.5

[M+H-H2O]+

383.16068

190.3

[M+HCOO]-

445.16162

211.6

[M+CH3COO]-

459.17727

218.9

[M+Na-2H]-

421.13809

193.8

[M]+

400.16287

197.7

[M]-

400.16397

197.7

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

Chembl479531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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