CID 24779603

17:1 cholesteryl ester

Structural Information

Molecular Formula
C44H76O2
SMILES
CCCCCCC/C=C\CCCCCCCC(=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/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChIKey
RLMIGWIAENJHMP-RJRTUNKTSA-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] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

636.58453 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.59181 277.6
[M+Na]+ 659.57375 271.4
[M-H]- 635.57725 276.0
[M+NH4]+ 654.61835 286.5
[M+K]+ 675.54769 262.3
[M+H-H2O]+ 619.58179 268.1
[M+HCOO]- 681.58273 276.5
[M+CH3COO]- 695.59838 275.7
[M+Na-2H]- 657.55920 262.4
[M]+ 636.58398 276.4
[M]- 636.58508 276.4
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

patents stripe