CID 170580

7-methoxycephalosporin c

Structural Information

Molecular Formula
C17H23N3O9S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC1)C(=O)O
InChI
InChI=1S/C17H23N3O9S/c1-8(21)29-6-9-7-30-16-17(28-2,15(27)20(16)12(9)14(25)26)19-11(22)5-3-4-10(18)13(23)24/h10,16H,3-7,18H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/t10-,16-,17+/m1/s1
InChIKey
ORQHMODRGXTBFU-LWNYNHHKSA-N
Compound name
(6R,7S)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

445.1155 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12278 207.5
[M+Na]+ 468.10472 204.0
[M+NH4]+ 463.14932 204.4
[M+K]+ 484.07866 203.7
[M-H]- 444.10822 198.9
[M+Na-2H]- 466.09017 200.8
[M]+ 445.11495 202.7
[M]- 445.11605 202.7
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