Kt-95 (C24H25NO5S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C2C3=C(C=C1)C(=O)[C@@H]4[C@H]5[C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](C=C5)SC(=O)C

InChI

InChI=1S/C24H25NO5S/c1-12(26)29-17-7-5-15-19-22(17)30-23-18(31-13(2)27)8-6-16-20(21(15)28)25(11-14-3-4-14)10-9-24(16,19)23/h5-8,14,16,18,20,23H,3-4,9-11H2,1-2H3/t16-,18+,20-,23-,24-/m0/s1

InChIKey

JALSXEHOWOEHCB-SDAQKBEVSA-N

Compound name

[(4S,4aR,7R,7aR,12bS)-7-acetylsulfanyl-3-(cyclopropylmethyl)-13-oxo-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

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]+	440.152636	198.2
[M+Na]+	462.134578	204.7
[M-H]-	438.138084	204.5
[M+NH4]+	457.179183	208.0
[M+K]+	478.108518	201.3
[M+H-H2O]+	422.142620	191.3
[M+HCOO]-	484.143561	200.9
[M+CH3COO]-	498.159211	205.4
[M+Na-2H]-	460.120026	197.5
[M]+	439.14481142	206.2
[M]-	439.14590858	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.152636

198.2

[M+Na]+

462.134578

204.7

[M-H]-

438.138084

204.5

[M+NH4]+

457.179183

208.0

[M+K]+

478.108518

201.3

[M+H-H2O]+

422.142620

191.3

[M+HCOO]-

484.143561

200.9

[M+CH3COO]-

498.159211

205.4

[M+Na-2H]-

460.120026

197.5

[M]+

439.14481142

206.2

[M]-

439.14590858

206.2

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

Kt-95

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe