Cefcanel daloxate (C27H27N5O9S3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	662.104376	241.9
[M+Na]+	684.086318	239.6
[M-H]-	660.089824	249.3
[M+NH4]+	679.130923	232.5
[M+K]+	700.060258	242.6
[M+H-H2O]+	644.094360	228.5
[M+HCOO]-	706.095301	240.3
[M+CH3COO]-	720.110951	267.8
[M+Na-2H]-	682.071766	236.6
[M]+	661.09655142	257.9
[M]-	661.09764858	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.104376

241.9

[M+Na]+

684.086318

239.6

[M-H]-

660.089824

249.3

[M+NH4]+

679.130923

232.5

[M+K]+

700.060258

242.6

[M+H-H2O]+

644.094360

228.5

[M+HCOO]-

706.095301

240.3

[M+CH3COO]-

720.110951

267.8

[M+Na-2H]-

682.071766

236.6

[M]+

661.09655142

257.9

[M]-

661.09764858

257.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cefcanel daloxate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe