CID 211220

N-propoxy-benzylpenicillinamide

Structural Information

Molecular Formula
C19H25N3O4S
SMILES
CCCOC1(C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C)C(=O)N
InChI
InChI=1S/C19H25N3O4S/c1-4-10-26-19(17(20)25)18(2,3)27-16-14(15(24)22(16)19)21-13(23)11-12-8-6-5-7-9-12/h5-9,14,16H,4,10-11H2,1-3H3,(H2,20,25)(H,21,23)
InChIKey
QVSVMVFOYYQALW-UHFFFAOYSA-N
Compound name
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-2-propoxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1566 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16388 193.2
[M+Na]+ 414.14582 196.0
[M-H]- 390.14932 197.5
[M+NH4]+ 409.19042 202.4
[M+K]+ 430.11976 196.0
[M+H-H2O]+ 374.15386 181.3
[M+HCOO]- 436.15480 205.0
[M+CH3COO]- 450.17045 226.0
[M+Na-2H]- 412.13127 191.3
[M]+ 391.15605 204.9
[M]- 391.15715 205.0
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

patents stripe