CID 68531691

Stigmasteryl oleate

Structural Information

Molecular Formula
C47H80O2
SMILES
CCCCCCCC/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/C47H80O2/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/h16-17,25-27,36-38,40-44H,8-15,18-24,28-35H2,1-7H3/b17-16-,26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
FBQNVDGEJMFTTK-FPTIKDCHSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

418
Patents

676.61584 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.62312 288.0
[M+Na]+ 699.60506 280.5
[M-H]- 675.60856 285.8
[M+NH4]+ 694.64966 295.1
[M+K]+ 715.57900 271.0
[M+H-H2O]+ 659.61310 278.7
[M+HCOO]- 721.61404 285.0
[M+CH3COO]- 735.62969 283.4
[M+Na-2H]- 697.59051 270.4
[M]+ 676.61529 286.4
[M]- 676.61639 286.4
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

patents stripe