CID 2723898

17110-51-9

Structural Information

Molecular Formula
C46H80O3
SMILES
CCCCCCCCC=CCCCCCCCCOC(=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)CCCC(C)C)C)C
InChI
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
XMPIMLRYNVGZIA-TVDLSCFRSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

917
Patents

680.6107 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.61798 286.3
[M+Na]+ 703.59992 288.6
[M+NH4]+ 698.64452 293.3
[M+K]+ 719.57386 275.8
[M-H]- 679.60342 286.5
[M+Na-2H]- 701.58537 281.2
[M]+ 680.61015 286.6
[M]- 680.61125 286.6
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