CID 70699330

22:2 stigmasteryl ester

Structural Information

Molecular Formula
C51H86O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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/C51H86O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h13-14,16-17,29-31,40-42,44-48H,8-12,15,18-28,32-39H2,1-7H3/b14-13-,17-16-,30-29+/t41-,42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChIKey
MFIDDGBDLCNDNA-MWYQUTOTSA-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] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.6628 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.67008 302.3
[M+Na]+ 753.65202 293.3
[M-H]- 729.65552 299.0
[M+NH4]+ 748.69662 307.0
[M+K]+ 769.62596 282.4
[M+H-H2O]+ 713.66006 292.4
[M+HCOO]- 775.66100 298.0
[M+CH3COO]- 789.67665 293.0
[M+Na-2H]- 751.63747 282.9
[M]+ 730.66225 301.1
[M]- 730.66335 301.1
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.