CID 10413379

Cefaparole

Structural Information

Molecular Formula
C19H19N5O5S3
SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)SC2)C(=O)O
InChI
InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m1/s1
InChIKey
SBUCDZYLTRYMFG-PBFPGSCMSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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

2514
Patents

493.05484 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06212 200.9
[M+Na]+ 516.04406 200.7
[M-H]- 492.04756 200.8
[M+NH4]+ 511.08866 197.8
[M+K]+ 532.01800 197.4
[M+H-H2O]+ 476.05210 186.4
[M+HCOO]- 538.05304 197.2
[M+CH3COO]- 552.06869 237.6
[M+Na-2H]- 514.02951 197.2
[M]+ 493.05429 208.4
[M]- 493.05539 208.4
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

patents stripe