CID 162878428

[(3s,5s,9r,10s,13r,14r,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Structural Information

Molecular Formula
C44H76O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C
InChI
InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-23,25,33-37,39-41H,8-21,24,26-32H2,1-7H3/b23-22+/t34-,35+,36-,37-,39+,40-,41-,43-,44+/m0/s1
InChIKey
FNQWAQSWCDRWDH-XSMSLXMBSA-N
Compound name
[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.58453 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.59181 277.4
[M+Na]+ 659.57375 270.8
[M-H]- 635.57725 275.8
[M+NH4]+ 654.61835 286.2
[M+K]+ 675.54769 262.4
[M+H-H2O]+ 619.58179 268.4
[M+HCOO]- 681.58273 275.2
[M+CH3COO]- 695.59838 276.5
[M+Na-2H]- 657.55920 261.2
[M]+ 636.58398 275.6
[M]- 636.58508 275.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.