PubChemLite - O3-[[(1r,4ar,7r)-1,4a,7-trimethyl-7-vinyl-3,4,5,6,8,9,10,10a-octahydro-2h-phenanthren-1-yl]methyl] o1-methyl propanedioate (C24H36O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC2=C(C1)CCC3[C@]2(CCC[C@@]3(C)COC(=O)CC(=O)OC)C)C=C

InChI

InChI=1S/C24H36O4/c1-6-22(2)13-10-18-17(15-22)8-9-19-23(3,11-7-12-24(18,19)4)16-28-21(26)14-20(25)27-5/h6,19H,1,7-16H2,2-5H3/t19?,22-,23+,24+/m1/s1

InChIKey

ALDRNKFKKDHRPU-BSAJRSAISA-N

Compound name

3-O-[[(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 1-O-methyl propanedioate

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]+	389.26863	195.4
[M+Na]+	411.25057	198.9
[M-H]-	387.25407	198.2
[M+NH4]+	406.29517	214.5
[M+K]+	427.22451	195.6
[M+H-H2O]+	371.25861	188.9
[M+HCOO]-	433.25955	204.6
[M+CH3COO]-	447.27520	222.2
[M+Na-2H]-	409.23602	195.5
[M]+	388.26080	193.9
[M]-	388.26190	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

195.4

[M+Na]+

411.25057

198.9

[M-H]-

387.25407

198.2

[M+NH4]+

406.29517

214.5

[M+K]+

427.22451

195.6

[M+H-H2O]+

371.25861

188.9

[M+HCOO]-

433.25955

204.6

[M+CH3COO]-

447.27520

222.2

[M+Na-2H]-

409.23602

195.5

[M]+

388.26080

193.9

[M]-

388.26190

193.9

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

O3-[[(1r,4ar,7r)-1,4a,7-trimethyl-7-vinyl-3,4,5,6,8,9,10,10a-octahydro-2h-phenanthren-1-yl]methyl] o1-methyl propanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe