CID 171364906

(2r,3r,5s,6r)-6-(ethyl)-2-(s-pantetheinyl)-carbapenam-3-carboxylate

Structural Information

Molecular Formula
C20H33N3O7S
SMILES
CC[C@@H]1[C@@H]2C[C@H]([C@H](N2C1=O)C(=O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
InChI
InChI=1S/C20H33N3O7S/c1-4-11-12-9-13(15(19(29)30)23(12)18(11)28)31-8-7-21-14(25)5-6-22-17(27)16(26)20(2,3)10-24/h11-13,15-16,24,26H,4-10H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)/t11-,12+,13-,15+,16+/m1/s1
InChIKey
VBDJIAPAESIRHW-WALBABNVSA-N
Compound name
(2R,3R,5S,6R)-3-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-ethyl-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

459.20392 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.21120 214.4
[M+Na]+ 482.19314 210.0
[M-H]- 458.19664 210.5
[M+NH4]+ 477.23774 214.4
[M+K]+ 498.16708 211.8
[M+H-H2O]+ 442.20118 201.1
[M+HCOO]- 504.20212 217.2
[M+CH3COO]- 518.21777 235.4
[M+Na-2H]- 480.17859 206.4
[M]+ 459.20337 224.4
[M]- 459.20447 224.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.