(1s,4r,5s,6s)-3-{[(3s,5s)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (C15H21N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C15H21N3O5S/c1-5-10-9(6(2)19)14(21)18(10)11(15(22)23)12(5)24-7-3-8(13(16)20)17-4-7/h5-10,17,19H,3-4H2,1-2H3,(H2,16,20)(H,22,23)/t5-,6-,7+,8+,9-,10-/m1/s1

InChIKey

PYMGGHYWYIWWQW-NRNPDCPVSA-N

Compound name

(4R,5S,6S)-3-[(3S,5S)-5-carbamoylpyrrolidin-3-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]+	356.127456	185.2
[M+Na]+	378.109398	186.8
[M-H]-	354.112904	185.3
[M+NH4]+	373.154003	190.8
[M+K]+	394.083338	187.0
[M+H-H2O]+	338.117440	173.9
[M+HCOO]-	400.118381	190.2
[M+CH3COO]-	414.134031	213.7
[M+Na-2H]-	376.094846	174.9
[M]+	355.11963142	191.8
[M]-	355.12072858	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.127456

185.2

[M+Na]+

378.109398

186.8

[M-H]-

354.112904

185.3

[M+NH4]+

373.154003

190.8

[M+K]+

394.083338

187.0

[M+H-H2O]+

338.117440

173.9

[M+HCOO]-

400.118381

190.2

[M+CH3COO]-

414.134031

213.7

[M+Na-2H]-

376.094846

174.9

[M]+

355.11963142

191.8

[M]-

355.12072858

191.8

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

(1s,4r,5s,6s)-3-{[(3s,5s)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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