CID 25271592

Lanosteryl palmitoleate

Structural Information

Molecular Formula
C46H78O2
SMILES
CCCCCC/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/C46H78O2/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/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1
InChIKey
ZQYLHZCSMYSLQS-MMTWXXDWSA-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)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.60016 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.60744 275.1
[M+Na]+ 685.58938 271.8
[M-H]- 661.59288 274.0
[M+NH4]+ 680.63398 287.4
[M+K]+ 701.56332 262.6
[M+H-H2O]+ 645.59742 266.8
[M+HCOO]- 707.59836 273.6
[M+CH3COO]- 721.61401 279.8
[M+Na-2H]- 683.57483 261.8
[M]+ 662.59961 275.2
[M]- 662.60071 275.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.