PubChemLite - Sri 8834 (C25H43NO3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSC[C@H]1[C@H]([C@@H]([C@H](N1CC2=CC=CC=C2)CO)O)O

InChI

InChI=1S/C25H43NO3S/c1-2-3-4-5-6-7-8-9-10-14-17-30-20-23-25(29)24(28)22(19-27)26(23)18-21-15-12-11-13-16-21/h11-13,15-16,22-25,27-29H,2-10,14,17-20H2,1H3/t22-,23+,24-,25-/m1/s1

InChIKey

HVXJILBCTMEYKI-ZFFYZDHPSA-N

Compound name

(2R,3R,4R,5R)-1-benzyl-2-(dodecylsulfanylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

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]+	438.30364	210.8
[M+Na]+	460.28558	212.5
[M-H]-	436.28908	210.1
[M+NH4]+	455.33018	219.7
[M+K]+	476.25952	205.0
[M+H-H2O]+	420.29362	202.6
[M+HCOO]-	482.29456	219.1
[M+CH3COO]-	496.31021	224.7
[M+Na-2H]-	458.27103	202.6
[M]+	437.29581	214.8
[M]-	437.29691	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.30364

210.8

[M+Na]+

460.28558

212.5

[M-H]-

436.28908

210.1

[M+NH4]+

455.33018

219.7

[M+K]+

476.25952

205.0

[M+H-H2O]+

420.29362

202.6

[M+HCOO]-

482.29456

219.1

[M+CH3COO]-

496.31021

224.7

[M+Na-2H]-

458.27103

202.6

[M]+

437.29581

214.8

[M]-

437.29691

214.8

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

Sri 8834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe