CID 162394471

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

Structural Information

Molecular Formula
C18H29N3O7S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1726 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.17988 208.5
[M+Na]+ 454.16182 203.2
[M+NH4]+ 449.20642 204.8
[M+K]+ 470.13576 205.8
[M-H]- 430.16532 199.6
[M+Na-2H]- 452.14727 199.3
[M]+ 431.17205 203.3
[M]- 431.17315 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.