PubChemLite - Schembl11988838 (C25H34N2O6S2)

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)O

InChI

InChI=1S/C25H34N2O6S2/c1-18(2)15-27(35(31,32)22-10-8-20(28)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)26-25(30)33-21-12-13-34-17-21/h3-11,18,21,23-24,28-29H,12-17H2,1-2H3,(H,26,30)/t21-,23-,24+/m0/s1

InChIKey

HFKZEBDESABSDL-OEMFJLHTSA-N

Compound name

[(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)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]+	523.19313	220.7
[M+Na]+	545.17507	218.4
[M-H]-	521.17857	226.0
[M+NH4]+	540.21967	226.0
[M+K]+	561.14901	215.4
[M+H-H2O]+	505.18311	212.7
[M+HCOO]-	567.18405	225.8
[M+CH3COO]-	581.19970	240.9
[M+Na-2H]-	543.16052	217.2
[M]+	522.18530	222.3
[M]-	522.18640	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19313

220.7

[M+Na]+

545.17507

218.4

[M-H]-

521.17857

226.0

[M+NH4]+

540.21967

226.0

[M+K]+

561.14901

215.4

[M+H-H2O]+

505.18311

212.7

[M+HCOO]-

567.18405

225.8

[M+CH3COO]-

581.19970

240.9

[M+Na-2H]-

543.16052

217.2

[M]+

522.18530

222.3

[M]-

522.18640

222.3

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

Schembl11988838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe