CID 440452

(7r)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-)

Structural Information

Molecular Formula
C16H18N2O9S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O
InChI
InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1
InChIKey
UKRMDFPJXIVYCZ-BXUZGUMPSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-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

0
References

7
Patents

414.0733 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08058 197.5
[M+Na]+ 437.06252 195.8
[M+NH4]+ 432.10712 193.7
[M+K]+ 453.03646 196.7
[M-H]- 413.06602 188.9
[M+Na-2H]- 435.04797 189.9
[M]+ 414.07275 193.0
[M]- 414.07385 193.0
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

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