CID 171364897

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

Structural Information

Molecular Formula
C19H31N3O7S
SMILES
C[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/C19H31N3O7S/c1-10-11-8-12(14(18(28)29)22(11)17(10)27)30-7-6-20-13(24)4-5-21-16(26)15(25)19(2,3)9-23/h10-12,14-15,23,25H,4-9H2,1-3H3,(H,20,24)(H,21,26)(H,28,29)/t10-,11+,12-,14+,15+/m1/s1
InChIKey
AQNMGEYJWABTGR-MIBAYGRRSA-N
Compound name
(2R,3R,5S,6R)-3-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-methyl-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

445.18826 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.19554 210.2
[M+Na]+ 468.17748 206.2
[M-H]- 444.18098 206.5
[M+NH4]+ 463.22208 210.7
[M+K]+ 484.15142 208.2
[M+H-H2O]+ 428.18552 197.1
[M+HCOO]- 490.18646 213.3
[M+CH3COO]- 504.20211 232.6
[M+Na-2H]- 466.16293 202.6
[M]+ 445.18771 219.9
[M]- 445.18881 219.9
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.