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
4
Annotation Hits

26
References

288
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 179.3
[M+Na]+ 373.08285 183.2
[M-H]- 349.08635 182.3
[M+NH4]+ 368.12745 187.7
[M+K]+ 389.05679 183.0
[M+H-H2O]+ 333.09089 168.0
[M+HCOO]- 395.09183 189.1
[M+CH3COO]- 409.10748 212.4
[M+Na-2H]- 371.06830 176.5
[M]+ 350.09308 189.7
[M]- 350.09418 189.7
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.