PubChemLite - Achilleol a (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)/C)/C)C

InChI

InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1

InChIKey

ANKPMKKGZZQDIC-HJSIMFEZSA-N

Compound name

(1S,3R)-2,2-dimethyl-4-methylidene-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-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	213.7
[M+Na]+	449.37539	213.4
[M-H]-	425.37889	212.7
[M+NH4]+	444.41999	225.5
[M+K]+	465.34933	206.2
[M+H-H2O]+	409.38343	208.1
[M+HCOO]-	471.38437	222.7
[M+CH3COO]-	485.40002	234.4
[M+Na-2H]-	447.36084	202.5
[M]+	426.38562	211.7
[M]-	426.38672	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

213.7

[M+Na]+

449.37539

213.4

[M-H]-

425.37889

212.7

[M+NH4]+

444.41999

225.5

[M+K]+

465.34933

206.2

[M+H-H2O]+

409.38343

208.1

[M+HCOO]-

471.38437

222.7

[M+CH3COO]-

485.40002

234.4

[M+Na-2H]-

447.36084

202.5

[M]+

426.38562

211.7

[M]-

426.38672

211.7

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

Achilleol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe