PubChemLite - Lanosteryl oleate (C48H82O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=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/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1

InChIKey

DKYFEOWQCCNWLB-GYZZQDEESA-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] (Z)-octadec-9-enoate

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]+	691.63878	284.1
[M+Na]+	713.62072	286.8
[M+NH4]+	708.66532	293.7
[M+K]+	729.59466	270.5
[M-H]-	689.62422	284.3
[M+Na-2H]-	711.60617	282.0
[M]+	690.63095	284.8
[M]-	690.63205	284.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.63878

284.1

[M+Na]+

713.62072

286.8

[M+NH4]+

708.66532

293.7

[M+K]+

729.59466

270.5

[M-H]-

689.62422

284.3

[M+Na-2H]-

711.60617

282.0

[M]+

690.63095

284.8

[M]-

690.63205

284.8

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

Lanosteryl oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe