(+)-3.beta.,13-diacetoxymanool (C24H38O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC[C@](C)(C=C)OC(=O)C)C

InChI

InChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-12-19-16(2)10-11-20-22(5,6)21(27-17(3)25)13-15-24(19,20)8/h9,19-21H,1-2,10-15H2,3-8H3/t19-,20-,21-,23-,24+/m0/s1

InChIKey

ARSUJKMOPFZNDI-CQHWMIAWSA-N

Compound name

[(2S,4aR,5S,8aR)-5-[(3R)-3-acetyloxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-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]+	391.284276	192.6
[M+Na]+	413.266218	196.4
[M-H]-	389.269724	195.0
[M+NH4]+	408.310823	209.5
[M+K]+	429.240158	193.7
[M+H-H2O]+	373.274260	188.4
[M+HCOO]-	435.275201	202.6
[M+CH3COO]-	449.290851	225.3
[M+Na-2H]-	411.251666	191.0
[M]+	390.27645142	193.1
[M]-	390.27754858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

192.6

[M+Na]+

413.266218

196.4

[M-H]-

389.269724

195.0

[M+NH4]+

408.310823

209.5

[M+K]+

429.240158

193.7

[M+H-H2O]+

373.274260

188.4

[M+HCOO]-

435.275201

202.6

[M+CH3COO]-

449.290851

225.3

[M+Na-2H]-

411.251666

191.0

[M]+

390.27645142

193.1

[M]-

390.27754858

193.1

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

(+)-3.beta.,13-diacetoxymanool

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe