PubChemLite - Achilleol b (C30H50O)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H]2CC(CC[C@@]2(CC1)C)(C)C)CC/C=C(\C)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O

InChI

InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1

InChIKey

OPDQSNQDIGJUIR-FEHKDBFISA-N

Compound name

(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol

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]+	427.39345	212.5
[M+Na]+	449.37539	221.6
[M+NH4]+	444.41999	224.0
[M+K]+	465.34933	207.2
[M-H]-	425.37889	216.3
[M+Na-2H]-	447.36084	217.1
[M]+	426.38562	215.3
[M]-	426.38672	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

212.5

[M+Na]+

449.37539

221.6

[M+NH4]+

444.41999

224.0

[M+K]+

465.34933

207.2

[M-H]-

425.37889

216.3

[M+Na-2H]-

447.36084

217.1

[M]+

426.38562

215.3

[M]-

426.38672

215.3

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

Achilleol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe