PubChemLite - Bms-189664 (C22H34N6O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(=N)N

InChI

InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1

InChIKey

UCVAQBJLJIKTFJ-MOPGFXCFSA-N

Compound name

(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

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]+	479.24352	208.1
[M+Na]+	501.22546	205.6
[M-H]-	477.22896	212.5
[M+NH4]+	496.27006	212.6
[M+K]+	517.19940	202.4
[M+H-H2O]+	461.23350	198.7
[M+HCOO]-	523.23444	216.9
[M+CH3COO]-	537.25009	242.0
[M+Na-2H]-	499.21091	204.8
[M]+	478.23569	201.0
[M]-	478.23679	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.24352

208.1

[M+Na]+

501.22546

205.6

[M-H]-

477.22896

212.5

[M+NH4]+

496.27006

212.6

[M+K]+

517.19940

202.4

[M+H-H2O]+

461.23350

198.7

[M+HCOO]-

523.23444

216.9

[M+CH3COO]-

537.25009

242.0

[M+Na-2H]-

499.21091

204.8

[M]+

478.23569

201.0

[M]-

478.23679

201.0

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

Bms-189664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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