CID 165362813

Dtxsid201021491

Structural Information

Molecular Formula
C45H82O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCCCCC(C)C)C)C
InChI
InChI=1S/C45H82O2/c1-34(2)21-18-16-14-12-10-8-9-11-13-15-17-19-24-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(36(5)23-20-22-35(3)4)45(41,7)32-30-42(39)44/h34-42H,8-33H2,1-7H3/t36-,37+,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
ZJEDZIDCLZXNIY-GVZMFZCXSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.6315 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.63878 280.5
[M+Na]+ 677.62072 282.1
[M+NH4]+ 672.66532 288.3
[M+K]+ 693.59466 270.1
[M-H]- 653.62422 281.0
[M+Na-2H]- 675.60617 275.0
[M]+ 654.63095 280.8
[M]- 654.63205 280.8
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.