CID 209822

3,4,5-trimethoxyphenylpenicillin sodium

Structural Information

Molecular Formula
C18H22N2O7S
SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)O)C
InChI
InChI=1S/C18H22N2O7S/c1-18(2)13(17(23)24)20-15(22)11(16(20)28-18)19-14(21)8-6-9(25-3)12(27-5)10(7-8)26-4/h6-7,11,13,16H,1-5H3,(H,19,21)(H,23,24)
InChIKey
VKDBMBQLYQSQKG-UHFFFAOYSA-N
Compound name
3,3-dimethyl-7-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.11478 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12206 190.6
[M+Na]+ 433.10400 194.4
[M-H]- 409.10750 194.9
[M+NH4]+ 428.14860 197.3
[M+K]+ 449.07794 196.3
[M+H-H2O]+ 393.11204 179.1
[M+HCOO]- 455.11298 201.2
[M+CH3COO]- 469.12863 227.3
[M+Na-2H]- 431.08945 187.0
[M]+ 410.11423 206.8
[M]- 410.11533 206.8
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.