CID 160577

Deacetylcephalosporin c(1-)

Structural Information

Molecular Formula
C14H19N3O7S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO
InChI
InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1
InChIKey
XWCFYHBHOFBVIV-JWKOBGCHSA-N
Compound name
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

294
Patents

373.09436 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10164 190.3
[M+Na]+ 396.08358 188.1
[M+NH4]+ 391.12818 187.6
[M+K]+ 412.05752 188.7
[M-H]- 372.08708 183.0
[M+Na-2H]- 394.06903 183.0
[M]+ 373.09381 186.1
[M]- 373.09491 186.1
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