Bms-182657 (C21H22N2O4S)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2N(C(=O)[C@H]1NC(=O)[C@H](CC3=CC=CC=C3)S)CC(=O)O

InChI

InChI=1S/C21H22N2O4S/c24-19(25)13-23-17-9-5-4-8-15(17)10-11-16(21(23)27)22-20(26)18(28)12-14-6-2-1-3-7-14/h1-9,16,18,28H,10-13H2,(H,22,26)(H,24,25)/t16-,18-/m0/s1

InChIKey

TYXFDFMUHPWCDX-WMZOPIPTSA-N

Compound name

2-[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

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]+	399.137316	192.3
[M+Na]+	421.119258	194.2
[M-H]-	397.122764	197.1
[M+NH4]+	416.163863	201.1
[M+K]+	437.093198	195.4
[M+H-H2O]+	381.127300	184.6
[M+HCOO]-	443.128241	202.4
[M+CH3COO]-	457.143891	221.0
[M+Na-2H]-	419.104706	190.7
[M]+	398.12949142	189.7
[M]-	398.13058858	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.137316

192.3

[M+Na]+

421.119258

194.2

[M-H]-

397.122764

197.1

[M+NH4]+

416.163863

201.1

[M+K]+

437.093198

195.4

[M+H-H2O]+

381.127300

184.6

[M+HCOO]-

443.128241

202.4

[M+CH3COO]-

457.143891

221.0

[M+Na-2H]-

419.104706

190.7

[M]+

398.12949142

189.7

[M]-

398.13058858

189.7

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

Bms-182657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe