1356020-01-3 (C15H21N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21N3O4S/c1-15(2)12(14(21)22)18-10(23-15)7-17-13(20)11(16)8-3-5-9(19)6-4-8/h3-6,10-12,18-19H,7,16H2,1-2H3,(H,17,20)(H,21,22)/t10?,11-,12+/m1/s1

InChIKey

HLJHSXSJKLJNKE-SAIIYOCFSA-N

Compound name

(4S)-2-[[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]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]+	340.132546	176.6
[M+Na]+	362.114488	180.2
[M-H]-	338.117994	177.1
[M+NH4]+	357.159093	189.7
[M+K]+	378.088428	176.2
[M+H-H2O]+	322.122530	170.8
[M+HCOO]-	384.123471	186.9
[M+CH3COO]-	398.139121	206.8
[M+Na-2H]-	360.099936	173.1
[M]+	339.12472142	173.0
[M]-	339.12581858	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.132546

176.6

[M+Na]+

362.114488

180.2

[M-H]-

338.117994

177.1

[M+NH4]+

357.159093

189.7

[M+K]+

378.088428

176.2

[M+H-H2O]+

322.122530

170.8

[M+HCOO]-

384.123471

186.9

[M+CH3COO]-

398.139121

206.8

[M+Na-2H]-

360.099936

173.1

[M]+

339.12472142

173.0

[M]-

339.12581858

173.0

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

1356020-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe