CID 134812579

Campestanyl-18:2

Structural Information

Molecular Formula
C46H80O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C)C
InChI
InChI=1S/C46H80O2/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/h12-13,15-16,35-43H,8-11,14,17-34H2,1-7H3/b13-12-,16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
IIQFKRBREITLMD-SXANICSDSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

664.61584 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.62312 284.5
[M+Na]+ 687.60506 276.5
[M-H]- 663.60856 282.0
[M+NH4]+ 682.64966 292.1
[M+K]+ 703.57900 267.3
[M+H-H2O]+ 647.61310 275.6
[M+HCOO]- 709.61404 280.4
[M+CH3COO]- 723.62969 281.2
[M+Na-2H]- 685.59051 266.6
[M]+ 664.61529 281.1
[M]- 664.61639 281.1
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.