PubChemLite - Chembl433064 (C21H23BrN2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/C2=CC3=C(C=C2Br)OCO3

InChI

InChI=1S/C21H23BrN2O6/c1-2-28-20(26)6-4-15(9-14-7-8-23-21(14)27)24-19(25)5-3-13-10-17-18(11-16(13)22)30-12-29-17/h3-6,10-11,14-15H,2,7-9,12H2,1H3,(H,23,27)(H,24,25)/b5-3+,6-4+/t14-,15+/m0/s1

InChIKey

VLLGWBRYYMMQJM-SCBYPRSLSA-N

Compound name

ethyl (E,4S)-4-[[(E)-3-(6-bromo-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]+	479.08122	210.9
[M+Na]+	501.06316	216.3
[M-H]-	477.06666	218.2
[M+NH4]+	496.10776	221.5
[M+K]+	517.03710	206.4
[M+H-H2O]+	461.07120	209.6
[M+HCOO]-	523.07214	222.9
[M+CH3COO]-	537.08779	227.4
[M+Na-2H]-	499.04861	207.5
[M]+	478.07339	229.7
[M]-	478.07449	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08122

210.9

[M+Na]+

501.06316

216.3

[M-H]-

477.06666

218.2

[M+NH4]+

496.10776

221.5

[M+K]+

517.03710

206.4

[M+H-H2O]+

461.07120

209.6

[M+HCOO]-

523.07214

222.9

[M+CH3COO]-

537.08779

227.4

[M+Na-2H]-

499.04861

207.5

[M]+

478.07339

229.7

[M]-

478.07449

229.7

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

Chembl433064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe