CID 453799

Penicillanic acid deriv.

Structural Information

Molecular Formula
C18H23N3O4S
SMILES
CC1(C(N2C(S1)C(C2=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)C
InChI
InChI=1S/C18H23N3O4S/c1-18(2)13(21-15(23)12(19)16(21)26-18)14(22)20-11(17(24)25-3)9-10-7-5-4-6-8-10/h4-8,11-13,16H,9,19H2,1-3H3,(H,20,22)
InChIKey
OZEYWJWVMHVMDJ-UHFFFAOYSA-N
Compound name
methyl 2-[(6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.14093 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14821 191.1
[M+Na]+ 400.13015 193.1
[M-H]- 376.13365 195.5
[M+NH4]+ 395.17475 198.9
[M+K]+ 416.10409 193.9
[M+H-H2O]+ 360.13819 178.2
[M+HCOO]- 422.13913 202.2
[M+CH3COO]- 436.15478 223.8
[M+Na-2H]- 398.11560 186.9
[M]+ 377.14038 201.4
[M]- 377.14148 201.4
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

No patent data available for this compound.