PubChemLite - Colleterpenol (C30H50O)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)[C@](C)(CC/C=C(\C)/CCC=C(C)C)O)/C

InChI

InChI=1S/C30H50O/c1-24(2)12-8-13-26(4)18-11-23-30(7,31)29-21-19-27(5)16-9-14-25(3)15-10-17-28(6)20-22-29/h12,14,17-19,29,31H,8-11,13,15-16,20-23H2,1-7H3/b25-14+,26-18+,27-19+,28-17+/t29-,30-/m0/s1

InChIKey

ZVJDDUGYQUUMSZ-ACKQZMBFSA-N

Compound name

(2S,5E)-6,10-dimethyl-2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]undeca-5,9-dien-2-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	211.8
[M+Na]+	449.37539	211.9
[M-H]-	425.37889	210.4
[M+NH4]+	444.41999	218.9
[M+K]+	465.34933	206.5
[M+H-H2O]+	409.38343	208.4
[M+HCOO]-	471.38437	221.5
[M+CH3COO]-	485.40002	226.0
[M+Na-2H]-	447.36084	203.6
[M]+	426.38562	206.1
[M]-	426.38672	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

211.8

[M+Na]+

449.37539

211.9

[M-H]-

425.37889

210.4

[M+NH4]+

444.41999

218.9

[M+K]+

465.34933

206.5

[M+H-H2O]+

409.38343

208.4

[M+HCOO]-

471.38437

221.5

[M+CH3COO]-

485.40002

226.0

[M+Na-2H]-

447.36084

203.6

[M]+

426.38562

206.1

[M]-

426.38672

206.1

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

Colleterpenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe