PubChemLite - (2r,3r,5s)-2-(s-pantetheinyl)-carbapenam-3-carboxylate (C18H29N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O

InChI

InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1

InChIKey

XJMYKDFZQNYDFC-JLUCKKNBSA-N

Compound name

(2R,3R,5R)-3-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-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]+	432.17988	205.3
[M+Na]+	454.16182	201.1
[M-H]-	430.16532	201.5
[M+NH4]+	449.20642	206.2
[M+K]+	470.13576	203.2
[M+H-H2O]+	414.16986	192.0
[M+HCOO]-	476.17080	208.9
[M+CH3COO]-	490.18645	228.4
[M+Na-2H]-	452.14727	198.8
[M]+	431.17205	214.4
[M]-	431.17315	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.17988

205.3

[M+Na]+

454.16182

201.1

[M-H]-

430.16532

201.5

[M+NH4]+

449.20642

206.2

[M+K]+

470.13576

203.2

[M+H-H2O]+

414.16986

192.0

[M+HCOO]-

476.17080

208.9

[M+CH3COO]-

490.18645

228.4

[M+Na-2H]-

452.14727

198.8

[M]+

431.17205

214.4

[M]-

431.17315

214.4

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

(2r,3r,5s)-2-(s-pantetheinyl)-carbapenam-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe