CID 167942

4-hydroxypenicillin v

Structural Information

Molecular Formula
C16H18N2O6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=C(C=C3)O)C(=O)O)C
InChI
InChI=1S/C16H18N2O6S/c1-16(2)12(15(22)23)18-13(21)11(14(18)25-16)17-10(20)7-24-9-5-3-8(19)4-6-9/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1
InChIKey
DXLWRYXQESUXNE-MBNYWOFBSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenoxy)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
2
Annotation Hits

3
References

15
Patents

366.08856 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.09584 184.9
[M+Na]+ 389.07778 187.0
[M+NH4]+ 384.12238 186.4
[M+K]+ 405.05172 184.6
[M-H]- 365.08128 181.1
[M+Na-2H]- 387.06323 183.5
[M]+ 366.08801 182.9
[M]- 366.08911 182.9
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