PubChemLite - Kadethrin (C23H24O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\CCSC4=O)C

InChI

InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1

InChIKey

UGWALRUNBSBTGI-ZKMZRDRYSA-N

Compound name

(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-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]+	397.14681	186.0
[M+Na]+	419.12875	194.6
[M-H]-	395.13225	200.0
[M+NH4]+	414.17335	197.4
[M+K]+	435.10269	191.2
[M+H-H2O]+	379.13679	181.3
[M+HCOO]-	441.13773	202.2
[M+CH3COO]-	455.15338	218.8
[M+Na-2H]-	417.11420	182.4
[M]+	396.13898	193.7
[M]-	396.14008	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14681

186.0

[M+Na]+

419.12875

194.6

[M-H]-

395.13225

200.0

[M+NH4]+

414.17335

197.4

[M+K]+

435.10269

191.2

[M+H-H2O]+

379.13679

181.3

[M+HCOO]-

441.13773

202.2

[M+CH3COO]-

455.15338

218.8

[M+Na-2H]-

417.11420

182.4

[M]+

396.13898

193.7

[M]-

396.14008

193.7

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

Kadethrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe