PubChemLite - (1n)-4-n-butoxyphenylsulfonyl-(2r)-n-hydroxycarboxamido-(4s)-methanesulfonylamino-pyrrolidine (C16H25N3O7S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C

InChI

InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

InChIKey

ULDXUWXTVRRUND-SWLSCSKDSA-N

Compound name

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)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]+	436.12068	197.3
[M+Na]+	458.10262	200.7
[M-H]-	434.10612	199.9
[M+NH4]+	453.14722	205.9
[M+K]+	474.07656	196.5
[M+H-H2O]+	418.11066	190.4
[M+HCOO]-	480.11160	205.4
[M+CH3COO]-	494.12725	222.8
[M+Na-2H]-	456.08807	198.6
[M]+	435.11285	200.9
[M]-	435.11395	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.12068

197.3

[M+Na]+

458.10262

200.7

[M-H]-

434.10612

199.9

[M+NH4]+

453.14722

205.9

[M+K]+

474.07656

196.5

[M+H-H2O]+

418.11066

190.4

[M+HCOO]-

480.11160

205.4

[M+CH3COO]-

494.12725

222.8

[M+Na-2H]-

456.08807

198.6

[M]+

435.11285

200.9

[M]-

435.11395

200.9

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

(1n)-4-n-butoxyphenylsulfonyl-(2r)-n-hydroxycarboxamido-(4s)-methanesulfonylamino-pyrrolidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe