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
2
Annotation Hits

0
References

1265
Patents

443.1151 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.122376 202.6
[M+Na]+ 466.104318 204.3
[M-H]- 442.107824 210.7
[M+NH4]+ 461.148923 207.4
[M+K]+ 482.078258 206.1
[M+H-H2O]+ 426.112360 190.8
[M+HCOO]- 488.113301 214.0
[M+CH3COO]- 502.128951 232.3
[M+Na-2H]- 464.089766 198.6
[M]+ 443.11455142 214.7
[M]- 443.11564858 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