CID 101692804

Brassicasteryl-18:1

Structural Information

Molecular Formula
C46H78O2
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](C)C(C)C)C)C
InChI
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-26,35-37,39-43H,8-14,17-23,27-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,40-,41+,42-,43-,45-,46+/m0/s1
InChIKey
CGYFMWDHSCHCSL-QUYHBJEASA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-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
1
Annotation Hits

0
References

0
Patents

662.60016 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.60744 284.0
[M+Na]+ 685.58938 277.0
[M-H]- 661.59288 282.0
[M+NH4]+ 680.63398 291.7
[M+K]+ 701.56332 267.6
[M+H-H2O]+ 645.59742 274.9
[M+HCOO]- 707.59836 281.4
[M+CH3COO]- 721.61401 280.8
[M+Na-2H]- 683.57483 266.9
[M]+ 662.59961 282.1
[M]- 662.60071 282.1
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.