PubChemLite - Cholesteryl pelargonate (C36H62O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1

InChIKey

WCLNGBQPTVENHV-MKQVXYPISA-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] nonanoate

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]+	527.48228	245.8
[M+Na]+	549.46422	242.9
[M-H]-	525.46772	246.2
[M+NH4]+	544.50882	259.6
[M+K]+	565.43816	236.0
[M+H-H2O]+	509.47226	237.5
[M+HCOO]-	571.47320	247.4
[M+CH3COO]-	585.48885	254.8
[M+Na-2H]-	547.44967	234.6
[M]+	526.47445	243.1
[M]-	526.47555	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.48228

245.8

[M+Na]+

549.46422

242.9

[M-H]-

525.46772

246.2

[M+NH4]+

544.50882

259.6

[M+K]+

565.43816

236.0

[M+H-H2O]+

509.47226

237.5

[M+HCOO]-

571.47320

247.4

[M+CH3COO]-

585.48885

254.8

[M+Na-2H]-

547.44967

234.6

[M]+

526.47445

243.1

[M]-

526.47555

243.1

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

Cholesteryl pelargonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe