PubChemLite - Cycloartanol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(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/C30H52O/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/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1

InChIKey

YABASAWVVRQMEU-YBXTVTTCSA-N

Compound name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-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]+	429.40910	207.5
[M+Na]+	451.39104	211.2
[M-H]-	427.39454	211.3
[M+NH4]+	446.43564	225.9
[M+K]+	467.36498	207.5
[M+H-H2O]+	411.39908	202.3
[M+HCOO]-	473.40002	207.9
[M+CH3COO]-	487.41567	212.9
[M+Na-2H]-	449.37649	203.6
[M]+	428.40127	205.9
[M]-	428.40237	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

207.5

[M+Na]+

451.39104

211.2

[M-H]-

427.39454

211.3

[M+NH4]+

446.43564

225.9

[M+K]+

467.36498

207.5

[M+H-H2O]+

411.39908

202.3

[M+HCOO]-

473.40002

207.9

[M+CH3COO]-

487.41567

212.9

[M+Na-2H]-

449.37649

203.6

[M]+

428.40127

205.9

[M]-

428.40237

205.9

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

Cycloartanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe