CID 134812575

Brassicasteryl-18:2

Structural Information

Molecular Formula
C46H76O2
SMILES
CCCCC/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](C)C(C)C)C)C
InChI
InChI=1S/C46H76O2/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/h12-13,15-16,24-26,35-37,39-43H,8-11,14,17-23,27-34H2,1-7H3/b13-12-,16-15-,25-24+/t36-,37+,39-,40-,41+,42-,43-,45-,46+/m0/s1
InChIKey
HVPLUXLFGSCIOU-SWSOXVAWSA-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] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.58453 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.59181 282.6
[M+Na]+ 683.57375 275.9
[M-H]- 659.57725 280.7
[M+NH4]+ 678.61835 290.4
[M+K]+ 699.54769 266.0
[M+H-H2O]+ 643.58179 273.5
[M+HCOO]- 705.58273 280.2
[M+CH3COO]- 719.59838 279.6
[M+Na-2H]- 681.55920 265.6
[M]+ 660.58398 280.0
[M]- 660.58508 280.0
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.