PubChemLite - Chembl302419 (C21H23BrN2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=C(C=CC(=C3)Br)OC2

InChI

InChI=1S/C21H23BrN2O5/c1-2-28-19(25)6-4-17(11-13-7-8-23-20(13)26)24-21(27)15-9-14-10-16(22)3-5-18(14)29-12-15/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,23,26)(H,24,27)/b6-4+/t13-,17+/m0/s1

InChIKey

LXYHWLQXGQTDSR-HMBFSZGFSA-N

Compound name

ethyl (E,4S)-4-[(6-bromo-2H-chromene-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]+	463.08632	204.1
[M+Na]+	485.06826	209.4
[M-H]-	461.07176	210.5
[M+NH4]+	480.11286	214.8
[M+K]+	501.04220	198.4
[M+H-H2O]+	445.07630	201.6
[M+HCOO]-	507.07724	215.9
[M+CH3COO]-	521.09289	226.2
[M+Na-2H]-	483.05371	202.3
[M]+	462.07849	221.2
[M]-	462.07959	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08632

204.1

[M+Na]+

485.06826

209.4

[M-H]-

461.07176

210.5

[M+NH4]+

480.11286

214.8

[M+K]+

501.04220

198.4

[M+H-H2O]+

445.07630

201.6

[M+HCOO]-

507.07724

215.9

[M+CH3COO]-

521.09289

226.2

[M+Na-2H]-

483.05371

202.3

[M]+

462.07849

221.2

[M]-

462.07959

221.2

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

Chembl302419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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