PubChemLite - Cycloartenol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C

InChI

InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1

InChIKey

ONQRKEUAIJMULO-YBXTVTTCSA-N

Compound name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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	205.1
[M+Na]+	449.37539	213.8
[M+NH4]+	444.41999	221.1
[M+K]+	465.34933	200.7
[M-H]-	425.37889	215.4
[M+Na-2H]-	447.36084	211.9
[M]+	426.38562	211.2
[M]-	426.38672	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

205.1

[M+Na]+

449.37539

213.8

[M+NH4]+

444.41999

221.1

[M+K]+

465.34933

200.7

[M-H]-

425.37889

215.4

[M+Na-2H]-

447.36084

211.9

[M]+

426.38562

211.2

[M]-

426.38672

211.2

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

Cycloartenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe