PubChemLite - Cholesteryl carbonate (C55H90O3)

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)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7CC=C6C5)CC[C@@H]8[C@H](C)CCCC(C)C)C)C)C)C

InChI

InChI=1S/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,52+,53+,54-,55-/m1/s1

InChIKey

JWXLCQHWBFHMOI-NIQMUPOESA-N

Compound name

bis[(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] carbonate

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]+	799.69628	300.5
[M+Na]+	821.67822	291.4
[M-H]-	797.68172	300.6
[M+NH4]+	816.72282	308.8
[M+K]+	837.65216	282.8
[M+H-H2O]+	781.68626	287.4
[M+HCOO]-	843.68720	283.3
[M+CH3COO]-	857.70285	293.9
[M+Na-2H]-	819.66367	277.6
[M]+	798.68845	288.4
[M]-	798.68955	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.69628

300.5

[M+Na]+

821.67822

291.4

[M-H]-

797.68172

300.6

[M+NH4]+

816.72282

308.8

[M+K]+

837.65216

282.8

[M+H-H2O]+

781.68626

287.4

[M+HCOO]-

843.68720

283.3

[M+CH3COO]-

857.70285

293.9

[M+Na-2H]-

819.66367

277.6

[M]+

798.68845

288.4

[M]-

798.68955

288.4

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

Cholesteryl carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe