CID 3035546

6-(methyoxymethylene)penicillanic acid

Structural Information

Molecular Formula
C10H13NO4S
SMILES
CC1([C@@H](N2[C@H](S1)/C(=C\OC)/C2=O)C(=O)O)C
InChI
InChI=1S/C10H13NO4S/c1-10(2)6(9(13)14)11-7(12)5(4-15-3)8(11)16-10/h4,6,8H,1-3H3,(H,13,14)/b5-4-/t6-,8+/m0/s1
InChIKey
PRRZHIROMDJJKW-RVLTZIEQSA-N
Compound name
(2S,5R,6Z)-6-(methoxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.05653 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06381 148.6
[M+Na]+ 266.04575 155.4
[M-H]- 242.04925 150.5
[M+NH4]+ 261.09035 162.9
[M+K]+ 282.01969 156.0
[M+H-H2O]+ 226.05379 139.9
[M+HCOO]- 288.05473 160.5
[M+CH3COO]- 302.07038 192.0
[M+Na-2H]- 264.03120 147.8
[M]+ 243.05598 160.7
[M]- 243.05708 160.7
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

patents stripe