Chembl3544572 (C16H20N2O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)C(C2=CC=CC=C2)O)C(=O)O)C

InChI

InChI=1S/C16H20N2O6S/c1-16(2)11(15(23)24)18-13(25-16)9(14(21)22)17-12(20)10(19)8-6-4-3-5-7-8/h3-7,9-11,13,18-19H,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t9-,10?,11-,13+/m0/s1

InChIKey

BWTFYDWYANZTFC-UPHJKXPDSA-N

Compound name

(2R,4S)-2-[(R)-carboxy-[(2-hydroxy-2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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]+	369.111496	182.5
[M+Na]+	391.093438	184.4
[M-H]-	367.096944	181.7
[M+NH4]+	386.138043	193.5
[M+K]+	407.067378	181.8
[M+H-H2O]+	351.101480	177.2
[M+HCOO]-	413.102421	189.2
[M+CH3COO]-	427.118071	207.2
[M+Na-2H]-	389.078886	177.7
[M]+	368.10367142	179.8
[M]-	368.10476858	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.111496

182.5

[M+Na]+

391.093438

184.4

[M-H]-

367.096944

181.7

[M+NH4]+

386.138043

193.5

[M+K]+

407.067378

181.8

[M+H-H2O]+

351.101480

177.2

[M+HCOO]-

413.102421

189.2

[M+CH3COO]-

427.118071

207.2

[M+Na-2H]-

389.078886

177.7

[M]+

368.10367142

179.8

[M]-

368.10476858

179.8

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

Chembl3544572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe