PubChemLite - Dihydrolanosterol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

InChIKey

MBZYKEVPFYHDOH-BQNIITSRSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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	212.6
[M+Na]+	451.39104	215.7
[M-H]-	427.39454	214.3
[M+NH4]+	446.43564	234.6
[M+K]+	467.36498	209.0
[M+H-H2O]+	411.39908	206.3
[M+HCOO]-	473.40002	215.8
[M+CH3COO]-	487.41567	234.6
[M+Na-2H]-	449.37649	207.1
[M]+	428.40127	207.8
[M]-	428.40237	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

212.6

[M+Na]+

451.39104

215.7

[M-H]-

427.39454

214.3

[M+NH4]+

446.43564

234.6

[M+K]+

467.36498

209.0

[M+H-H2O]+

411.39908

206.3

[M+HCOO]-

473.40002

215.8

[M+CH3COO]-

487.41567

234.6

[M+Na-2H]-

449.37649

207.1

[M]+

428.40127

207.8

[M]-

428.40237

207.8

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

Dihydrolanosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe