PubChemLite - Lanosteryl palmitate (C46H80O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)C

InChI

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1

InChIKey

DCWBURAGFIEWDG-GBMCFCNUSA-N

Compound name

[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

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]+	665.62312	276.5
[M+Na]+	687.60506	272.9
[M-H]-	663.60856	275.4
[M+NH4]+	682.64966	288.7
[M+K]+	703.57900	264.2
[M+H-H2O]+	647.61310	268.1
[M+HCOO]-	709.61404	274.8
[M+CH3COO]-	723.62969	280.9
[M+Na-2H]-	685.59051	263.1
[M]+	664.61529	277.4
[M]-	664.61639	277.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.62312

276.5

[M+Na]+

687.60506

272.9

[M-H]-

663.60856

275.4

[M+NH4]+

682.64966

288.7

[M+K]+

703.57900

264.2

[M+H-H2O]+

647.61310

268.1

[M+HCOO]-

709.61404

274.8

[M+CH3COO]-

723.62969

280.9

[M+Na-2H]-

685.59051

263.1

[M]+

664.61529

277.4

[M]-

664.61639

277.4

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

Lanosteryl palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe