CID 70699313

18:3 stigmasteryl ester

Structural Information

Molecular Formula
C47H76O2
SMILES
CC/C=C\C/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/C47H76O2/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/h10-11,13-14,16-17,25-27,36-38,40-44H,8-9,12,15,18-24,28-35H2,1-7H3/b11-10-,14-13-,17-16-,26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
COKMSCOSTZJMFC-GFURRIRJSA-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,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.58453 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.59181 285.1
[M+Na]+ 695.57375 278.4
[M-H]- 671.57725 283.1
[M+NH4]+ 690.61835 292.4
[M+K]+ 711.54769 267.7
[M+H-H2O]+ 655.58179 276.0
[M+HCOO]- 717.58273 282.6
[M+CH3COO]- 731.59838 281.2
[M+Na-2H]- 693.55920 267.7
[M]+ 672.58398 282.0
[M]- 672.58508 282.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.