CID 179697

Cefcanel daloxate

Structural Information

Molecular Formula
C27H27N5O9S3
SMILES
CC1=C(OC(=O)O1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)OC(=O)[C@H](C)N)CSC5=NN=C(S5)C
InChI
InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12-,18+,20+,23+/m0/s1
InChIKey
AMMYEZPDRKXESR-XHSUIHOPSA-N
Compound name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6R,7R)-7-[[(2R)-2-[(2S)-2-aminopropanoyl]oxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

152
Patents

661.0971 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.10438 241.9
[M+Na]+ 684.08632 239.6
[M-H]- 660.08982 249.3
[M+NH4]+ 679.13092 232.5
[M+K]+ 700.06026 242.6
[M+H-H2O]+ 644.09436 228.5
[M+HCOO]- 706.09530 240.3
[M+CH3COO]- 720.11095 267.8
[M+Na-2H]- 682.07177 236.6
[M]+ 661.09655 257.9
[M]- 661.09765 257.9
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