CID 52920463

18:2 stigmasteryl ester

Structural Information

Molecular Formula
C47H78O2
SMILES
CCCCC/C=C\C/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)/C=C/[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C47H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h13-14,16-17,25-27,36-38,40-44H,8-12,15,18-24,28-35H2,1-7H3/b14-13-,17-16-,26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
RTNVUOHAWBDCDC-XWWRXWGSSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

674.60016 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.60744 286.6
[M+Na]+ 697.58938 279.5
[M-H]- 673.59288 284.4
[M+NH4]+ 692.63398 293.8
[M+K]+ 713.56332 269.3
[M+H-H2O]+ 657.59742 277.4
[M+HCOO]- 719.59836 283.8
[M+CH3COO]- 733.61401 282.3
[M+Na-2H]- 695.57483 269.1
[M]+ 674.59961 284.2
[M]- 674.60071 284.2
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

patents stripe