CID 441397

Bacampicillin

Structural Information

Molecular Formula
C21H27N3O7S
SMILES
CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C
InChI
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
InChIKey
PFOLLRNADZZWEX-FFGRCDKISA-N
Compound name
1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

201
References

16771
Patents

465.15698 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.16426 213.0
[M+Na]+ 488.14620 211.7
[M+NH4]+ 483.19080 212.4
[M+K]+ 504.12014 210.8
[M-H]- 464.14970 208.6
[M+Na-2H]- 486.13165 209.9
[M]+ 465.15643 210.1
[M]- 465.15753 210.1
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