CID 120720

Penicillin x

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)O)C(=O)O)C
InChI
InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1
InChIKey
AZCVBVRUYHKWHU-MBNYWOFBSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

172
Patents

350.09363 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10091 181.6
[M+Na]+ 373.08285 184.2
[M+NH4]+ 368.12745 183.7
[M+K]+ 389.05679 181.4
[M-H]- 349.08635 178.4
[M+Na-2H]- 371.06830 180.7
[M]+ 350.09308 179.9
[M]- 350.09418 179.9
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