PubChemLite - Abx 200 (C21H25N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCC(=S)NC[C@H]1CN(C(=O)O1)C2=CC3=C(COCC4=CC=CN43)C=C2

InChI

InChI=1S/C21H25N3O3S/c1-2-3-6-20(28)22-11-18-12-24(21(25)27-18)16-8-7-15-13-26-14-17-5-4-9-23(17)19(15)10-16/h4-5,7-10,18H,2-3,6,11-14H2,1H3,(H,22,28)/t18-/m0/s1

InChIKey

DSBJUAZVPSCXCN-SFHVURJKSA-N

Compound name

N-[[(5S)-3-(4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pentanethioamide

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]+	400.16893	197.7
[M+Na]+	422.15087	203.0
[M-H]-	398.15437	205.8
[M+NH4]+	417.19547	208.8
[M+K]+	438.12481	203.1
[M+H-H2O]+	382.15891	190.8
[M+HCOO]-	444.15985	208.3
[M+CH3COO]-	458.17550	206.0
[M+Na-2H]-	420.13632	194.5
[M]+	399.16110	198.5
[M]-	399.16220	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.16893

197.7

[M+Na]+

422.15087

203.0

[M-H]-

398.15437

205.8

[M+NH4]+

417.19547

208.8

[M+K]+

438.12481

203.1

[M+H-H2O]+

382.15891

190.8

[M+HCOO]-

444.15985

208.3

[M+CH3COO]-

458.17550

206.0

[M+Na-2H]-

420.13632

194.5

[M]+

399.16110

198.5

[M]-

399.16220

198.5

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

Abx 200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe