CID 20055612

Schembl19460851

Structural Information

Molecular Formula
C46H78O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@]3(CC=C2C1)C)[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-43(47)48-39-30-33-44(5)38(35-39)29-32-46(7)41-28-27-40(37(4)25-23-24-36(2)3)45(41,6)34-31-42(44)46/h12-13,15-16,29,36-37,39-42H,8-11,14,17-28,30-35H2,1-7H3/b13-12-,16-15-/t37-,39+,40-,41-,42-,44+,45-,46+/m1/s1
InChIKey
WBFUIQQSJKKHRT-OTCPICTISA-N
Compound name
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

662.60016 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.60744 281.2
[M+Na]+ 685.58938 275.7
[M-H]- 661.59288 279.5
[M+NH4]+ 680.63398 291.1
[M+K]+ 701.56332 266.0
[M+H-H2O]+ 645.59742 271.9
[M+HCOO]- 707.59836 279.6
[M+CH3COO]- 721.61401 279.3
[M+Na-2H]- 683.57483 266.6
[M]+ 662.59961 280.3
[M]- 662.60071 280.3
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