CID 55325

Cefpimizole sodium

Structural Information

Molecular Formula
C28H27N6O10S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)O
InChI
InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p+1/t18-,21+,26+/m0/s1
InChIKey
LNZMRLHZGOBKAN-CNDUHNDJSA-O
Compound name
(6R,7R)-7-[[(2S)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

5319
Patents

671.123 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.13028 236.7
[M+Na]+ 694.11222 245.7
[M-H]- 670.11572 233.3
[M+NH4]+ 689.15682 240.3
[M+K]+ 710.08616 234.1
[M+H-H2O]+ 654.12026 219.1
[M+HCOO]- 716.12120 241.8
[M+CH3COO]- 730.13685 256.9
[M+Na-2H]- 692.09767 248.0
[M]+ 671.12245 275.9
[M]- 671.12355 275.9
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.