PubChemLite - (3r)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-l-leucine (C18H26N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O

InChI

InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

InChIKey

GFEHACHKMVZGNQ-HOTGVXAUSA-N

Compound name

(2S)-4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoic acid

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]+	415.13561	191.8
[M+Na]+	437.11755	192.8
[M-H]-	413.12105	193.2
[M+NH4]+	432.16215	199.3
[M+K]+	453.09149	188.6
[M+H-H2O]+	397.12559	184.2
[M+HCOO]-	459.12653	194.1
[M+CH3COO]-	473.14218	221.1
[M+Na-2H]-	435.10300	188.6
[M]+	414.12778	191.2
[M]-	414.12888	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13561

191.8

[M+Na]+

437.11755

192.8

[M-H]-

413.12105

193.2

[M+NH4]+

432.16215

199.3

[M+K]+

453.09149

188.6

[M+H-H2O]+

397.12559

184.2

[M+HCOO]-

459.12653

194.1

[M+CH3COO]-

473.14218

221.1

[M+Na-2H]-

435.10300

188.6

[M]+

414.12778

191.2

[M]-

414.12888

191.2

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

(3r)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-l-leucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe