PubChemLite - Cholesteryl isopropyl ether (C30H52O)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(C)C)C)C

InChI

InChI=1S/C30H52O/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(31-21(3)4)15-17-29(23,6)28(25)16-18-30(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3

InChIKey

CZSGREWSSMQULY-UHFFFAOYSA-N

Compound name

10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

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	218.1
[M+Na]+	451.39104	217.7
[M-H]-	427.39454	220.0
[M+NH4]+	446.43564	236.2
[M+K]+	467.36498	211.9
[M+H-H2O]+	411.39908	210.7
[M+HCOO]-	473.40002	221.6
[M+CH3COO]-	487.41567	237.2
[M+Na-2H]-	449.37649	209.5
[M]+	428.40127	212.8
[M]-	428.40237	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

218.1

[M+Na]+

451.39104

217.7

[M-H]-

427.39454

220.0

[M+NH4]+

446.43564

236.2

[M+K]+

467.36498

211.9

[M+H-H2O]+

411.39908

210.7

[M+HCOO]-

473.40002

221.6

[M+CH3COO]-

487.41567

237.2

[M+Na-2H]-

449.37649

209.5

[M]+

428.40127

212.8

[M]-

428.40237

212.8

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

Cholesteryl isopropyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe