Schembl1651794 (C17H25N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC[C@H](N3)C(=O)N(C)C)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-10-6-5-9(18-10)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

InChIKey

FSTGLKRHSQANLP-PQTSNVLCSA-N

Compound name

(4R,5S,6S)-3-[(2S,5S)-5-(dimethylcarbamoyl)pyrrolidin-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-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]+	384.158776	193.4
[M+Na]+	406.140718	194.3
[M-H]-	382.144224	195.1
[M+NH4]+	401.185323	198.9
[M+K]+	422.114658	195.7
[M+H-H2O]+	366.148760	182.0
[M+HCOO]-	428.149701	198.8
[M+CH3COO]-	442.165351	222.0
[M+Na-2H]-	404.126166	182.6
[M]+	383.15095142	202.7
[M]-	383.15204858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.158776

193.4

[M+Na]+

406.140718

194.3

[M-H]-

382.144224

195.1

[M+NH4]+

401.185323

198.9

[M+K]+

422.114658

195.7

[M+H-H2O]+

366.148760

182.0

[M+HCOO]-

428.149701

198.8

[M+CH3COO]-

442.165351

222.0

[M+Na-2H]-

404.126166

182.6

[M]+

383.15095142

202.7

[M]-

383.15204858

202.7

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

Schembl1651794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe