CID 70699331

22:3 stigmasteryl ester

Structural Information

Molecular Formula
C51H84O2
SMILES
CC/C=C\C/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/C51H84O2/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/h10-11,13-14,16-17,29-31,40-42,44-48H,8-9,12,15,18-28,32-39H2,1-7H3/b11-10-,14-13-,17-16-,30-29+/t41-,42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChIKey
CBUBELPGXNGARX-IQZPHKHESA-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,19Z)-docosa-13,16,19-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.64716 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.65444 300.8
[M+Na]+ 751.63638 292.2
[M-H]- 727.63988 297.7
[M+NH4]+ 746.68098 305.6
[M+K]+ 767.61032 280.8
[M+H-H2O]+ 711.64442 291.1
[M+HCOO]- 773.64536 296.8
[M+CH3COO]- 787.66101 292.0
[M+Na-2H]- 749.62183 281.5
[M]+ 728.64661 298.9
[M]- 728.64771 298.9
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.