PubChemLite - Cholesteryl hemisuccinate (C31H50O4)

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)CCC(=O)O)C)C

InChI

InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1

InChIKey

WLNARFZDISHUGS-MIXBDBMTSA-N

Compound name

4-[[(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]oxy]-4-oxobutanoic acid

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]+	487.37818	227.8
[M+Na]+	509.36012	226.4
[M-H]-	485.36362	228.0
[M+NH4]+	504.40472	242.4
[M+K]+	525.33406	221.5
[M+H-H2O]+	469.36816	221.5
[M+HCOO]-	531.36910	229.3
[M+CH3COO]-	545.38475	242.9
[M+Na-2H]-	507.34557	218.8
[M]+	486.37035	223.8
[M]-	486.37145	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.37818

227.8

[M+Na]+

509.36012

226.4

[M-H]-

485.36362

228.0

[M+NH4]+

504.40472

242.4

[M+K]+

525.33406

221.5

[M+H-H2O]+

469.36816

221.5

[M+HCOO]-

531.36910

229.3

[M+CH3COO]-

545.38475

242.9

[M+Na-2H]-

507.34557

218.8

[M]+

486.37035

223.8

[M]-

486.37145

223.8

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

Cholesteryl hemisuccinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe