PubChemLite - Cholesteryl chloroacetate (C29H47ClO2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCl)C)C

InChI

InChI=1S/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1

InChIKey

XUXXPLDKUZSGKH-OHPSOFBHSA-N

Compound name

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

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]+	463.33373	222.3
[M+Na]+	485.31567	223.6
[M-H]-	461.31917	224.5
[M+NH4]+	480.36027	240.0
[M+K]+	501.28961	216.4
[M+H-H2O]+	445.32371	216.0
[M+HCOO]-	507.32465	222.4
[M+CH3COO]-	521.34030	238.3
[M+Na-2H]-	483.30112	214.4
[M]+	462.32590	219.9
[M]-	462.32700	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.33373

222.3

[M+Na]+

485.31567

223.6

[M-H]-

461.31917

224.5

[M+NH4]+

480.36027

240.0

[M+K]+

501.28961

216.4

[M+H-H2O]+

445.32371

216.0

[M+HCOO]-

507.32465

222.4

[M+CH3COO]-

521.34030

238.3

[M+Na-2H]-

483.30112

214.4

[M]+

462.32590

219.9

[M]-

462.32700

219.9

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

Cholesteryl chloroacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe