CID 25203703

3-exomethylenecephalosporin-c

Structural Information

Molecular Formula
C14H19N3O6S
SMILES
C=C1CSC2[C@@H](C(=O)N2C1C(=O)O)NC(=O)CCC[C@H](C(=O)O)N
InChI
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9-10,12H,1-5,15H2,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,10?,12?/m1/s1
InChIKey
BWZHRGCVOALLHA-QDEBGFIHSA-N
Compound name
(7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.09946 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10674 183.5
[M+Na]+ 380.08868 182.2
[M-H]- 356.09218 180.7
[M+NH4]+ 375.13328 186.0
[M+K]+ 396.06262 183.5
[M+H-H2O]+ 340.09672 169.4
[M+HCOO]- 402.09766 188.5
[M+CH3COO]- 416.11331 218.2
[M+Na-2H]- 378.07413 176.8
[M]+ 357.09891 189.0
[M]- 357.10001 189.0
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.