1053703-36-8 (C17H27N3O6S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

InChI

InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1

InChIKey

ILVWWUFTACAPIZ-PQTSNVLCSA-N

Compound name

(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-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]+	402.169326	193.6
[M+Na]+	424.151268	194.3
[M-H]-	400.154774	192.3
[M+NH4]+	419.195873	202.4
[M+K]+	440.125208	192.8
[M+H-H2O]+	384.159310	188.1
[M+HCOO]-	446.160251	197.3
[M+CH3COO]-	460.175901	217.6
[M+Na-2H]-	422.136716	181.8
[M]+	401.16150142	191.1
[M]-	401.16259858	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.169326

193.6

[M+Na]+

424.151268

194.3

[M-H]-

400.154774

192.3

[M+NH4]+

419.195873

202.4

[M+K]+

440.125208

192.8

[M+H-H2O]+

384.159310

188.1

[M+HCOO]-

446.160251

197.3

[M+CH3COO]-

460.175901

217.6

[M+Na-2H]-

422.136716

181.8

[M]+

401.16150142

191.1

[M]-

401.16259858

191.1

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

1053703-36-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe