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	207.9
[M+Na]+	449.37539	210.4
[M-H]-	425.37889	211.4
[M+NH4]+	444.41999	224.7
[M+K]+	465.34933	203.9
[M+H-H2O]+	409.38343	201.3
[M+HCOO]-	471.38437	214.2
[M+CH3COO]-	485.40002	234.0
[M+Na-2H]-	447.36084	201.9
[M]+	426.38562	202.0
[M]-	426.38672	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

207.9

[M+Na]+

449.37539

210.4

[M-H]-

425.37889

211.4

[M+NH4]+

444.41999

224.7

[M+K]+

465.34933

203.9

[M+H-H2O]+

409.38343

201.3

[M+HCOO]-

471.38437

214.2

[M+CH3COO]-

485.40002

234.0

[M+Na-2H]-

447.36084

201.9

[M]+

426.38562

202.0

[M]-

426.38672

202.0

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