CID 20055356

Fumoxicillin

Structural Information

Molecular Formula
C21H21N3O6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N=CC4=CC=CO4)C(=O)O)C
InChI
InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15-,16+,19-/m1/s1
InChIKey
BWENFVHXWNVVGN-OAFZBRQQSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-(furan-2-ylmethylideneamino)-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
1
Annotation Hits

0
References

1264
Patents

443.1151 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12238 202.6
[M+Na]+ 466.10432 204.3
[M-H]- 442.10782 210.7
[M+NH4]+ 461.14892 207.4
[M+K]+ 482.07826 206.1
[M+H-H2O]+ 426.11236 190.8
[M+HCOO]- 488.11330 214.0
[M+CH3COO]- 502.12895 232.3
[M+Na-2H]- 464.08977 198.6
[M]+ 443.11455 214.7
[M]- 443.11565 214.7
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

patents stripe