CID 201537

Butylmercaptomethylpenicillin

Structural Information

Molecular Formula
C14H22N2O4S2
SMILES
CCCCSCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI
InChI=1S/C14H22N2O4S2/c1-4-5-6-21-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)22-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1
InChIKey
AMZJKFHHVQNUPT-JFGNBEQYSA-N
Compound name
(2S,5R,6R)-6-[(2-butylsulfanylacetyl)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

0
References

125
Patents

346.1021 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10938 175.1
[M+Na]+ 369.09132 176.9
[M-H]- 345.09482 174.5
[M+NH4]+ 364.13592 184.2
[M+K]+ 385.06526 176.3
[M+H-H2O]+ 329.09936 164.3
[M+HCOO]- 391.10030 179.3
[M+CH3COO]- 405.11595 213.3
[M+Na-2H]- 367.07677 170.9
[M]+ 346.10155 187.5
[M]- 346.10265 187.5
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