PubChemLite - Methandriol diacetate (C24H36O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)C)C)C

InChI

InChI=1S/C24H36O4/c1-15(25)27-18-8-11-22(3)17(14-18)6-7-19-20(22)9-12-23(4)21(19)10-13-24(23,5)28-16(2)26/h6,18-21H,7-14H2,1-5H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1

InChIKey

HHCVPHSEENQSLU-IWMXCVPLSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-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]+	389.26863	197.1
[M+Na]+	411.25057	201.3
[M-H]-	387.25407	200.8
[M+NH4]+	406.29517	219.0
[M+K]+	427.22451	197.3
[M+H-H2O]+	371.25861	190.9
[M+HCOO]-	433.25955	204.8
[M+CH3COO]-	447.27520	222.3
[M+Na-2H]-	409.23602	195.4
[M]+	388.26080	194.3
[M]-	388.26190	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

197.1

[M+Na]+

411.25057

201.3

[M-H]-

387.25407

200.8

[M+NH4]+

406.29517

219.0

[M+K]+

427.22451

197.3

[M+H-H2O]+

371.25861

190.9

[M+HCOO]-

433.25955

204.8

[M+CH3COO]-

447.27520

222.3

[M+Na-2H]-

409.23602

195.4

[M]+

388.26080

194.3

[M]-

388.26190

194.3

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

Methandriol diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe