CID 169501824

Amoxicillin metabolite m7

Structural Information

Molecular Formula
C22H27N3O11S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)N)C(=O)O)C
InChI
InChI=1S/C22H27N3O11S/c1-22(2)15(20(33)34)25-17(30)10(18(25)37-22)24-16(29)9(23)7-3-5-8(6-4-7)35-21-13(28)11(26)12(27)14(36-21)19(31)32/h3-6,9-15,18,21,26-28H,23H2,1-2H3,(H,24,29)(H,31,32)(H,33,34)/t9-,10-,11+,12+,13-,14+,15+,18-,21?/m1/s1
InChIKey
COKPHHPOOMWYSM-AIVLFIRASA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]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

0
Patents

541.13666 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.14394 224.0
[M+Na]+ 564.12588 227.7
[M-H]- 540.12938 221.5
[M+NH4]+ 559.17048 225.8
[M+K]+ 580.09982 224.4
[M+H-H2O]+ 524.13392 210.2
[M+HCOO]- 586.13486 227.7
[M+CH3COO]- 600.15051 249.8
[M+Na-2H]- 562.11133 243.5
[M]+ 541.13611 240.2
[M]- 541.13721 240.2
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

No patent data available for this compound.