Epostane (C22H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@]45[C@@]3(CC(=C([C@]4(O5)C)O)C#N)C

InChI

InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19+,20-,21+,22-/m0/s1

InChIKey

CETKWEWBSMKADK-GSXVSZIWSA-N

Compound name

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

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]+	358.23768	180.6
[M+Na]+	380.21962	199.2
[M-H]-	356.22312	187.7
[M+NH4]+	375.26422	201.3
[M+K]+	396.19356	186.2
[M+H-H2O]+	340.22766	174.4
[M+HCOO]-	402.22860	185.5
[M+CH3COO]-	416.24425	190.9
[M+Na-2H]-	378.20507	186.7
[M]+	357.22985	179.8
[M]-	357.23095	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.23768

180.6

[M+Na]+

380.21962

199.2

[M-H]-

356.22312

187.7

[M+NH4]+

375.26422

201.3

[M+K]+

396.19356

186.2

[M+H-H2O]+

340.22766

174.4

[M+HCOO]-

402.22860

185.5

[M+CH3COO]-

416.24425

190.9

[M+Na-2H]-

378.20507

186.7

[M]+

357.22985

179.8

[M]-

357.23095

179.8

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

Epostane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe