PubChemLite - Bdbm9269 (C26H36N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCSC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C26H36N2O6S2/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)34-22-13-14-35-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1

InChIKey

WIJFQBUVCHIMHL-ZKMPZPQNSA-N

Compound name

[(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

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]+	537.20878	226.0
[M+Na]+	559.19072	223.7
[M-H]-	535.19422	232.5
[M+NH4]+	554.23532	231.5
[M+K]+	575.16466	221.3
[M+H-H2O]+	519.19876	217.5
[M+HCOO]-	581.19970	232.2
[M+CH3COO]-	595.21535	245.7
[M+Na-2H]-	557.17617	222.3
[M]+	536.20095	229.7
[M]-	536.20205	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.20878

226.0

[M+Na]+

559.19072

223.7

[M-H]-

535.19422

232.5

[M+NH4]+

554.23532

231.5

[M+K]+

575.16466

221.3

[M+H-H2O]+

519.19876

217.5

[M+HCOO]-

581.19970

232.2

[M+CH3COO]-

595.21535

245.7

[M+Na-2H]-

557.17617

222.3

[M]+

536.20095

229.7

[M]-

536.20205

229.7

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

Bdbm9269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe