PubChemLite - Chembl61646 (C21H25BrN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25BrN2O4/c1-3-28-20(26)9-7-17(13-16-10-11-23-21(16)27)24-19(25)8-6-15-5-4-14(2)18(22)12-15/h4-9,12,16-17H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,25)/b8-6+,9-7+/t16-,17+/m0/s1

InChIKey

PSHGFCDJRXNWEF-DQUIPJALSA-N

Compound name

ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-methylphenyl)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]+	449.10704	201.7
[M+Na]+	471.08898	207.6
[M-H]-	447.09248	206.9
[M+NH4]+	466.13358	213.7
[M+K]+	487.06292	194.1
[M+H-H2O]+	431.09702	198.8
[M+HCOO]-	493.09796	216.1
[M+CH3COO]-	507.11361	224.1
[M+Na-2H]-	469.07443	197.5
[M]+	448.09921	218.6
[M]-	448.10031	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10704

201.7

[M+Na]+

471.08898

207.6

[M-H]-

447.09248

206.9

[M+NH4]+

466.13358

213.7

[M+K]+

487.06292

194.1

[M+H-H2O]+

431.09702

198.8

[M+HCOO]-

493.09796

216.1

[M+CH3COO]-

507.11361

224.1

[M+Na-2H]-

469.07443

197.5

[M]+

448.09921

218.6

[M]-

448.10031

218.6

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

Chembl61646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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