CID 11621652

.beta.-sitosteryl-3-o-scleropyrate

Structural Information

Molecular Formula
C46H76O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C
InChI
InChI=1S/C46H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(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)36(5)24-25-37(9-2)35(3)4/h8,26,35-37,39-43H,1,9-11,14-25,27-34H2,2-7H3/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
LNTYJLOIEKIRMQ-RQWWKNGZSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.58453 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.59181 274.5
[M+Na]+ 683.57375 273.9
[M-H]- 659.57725 272.4
[M+NH4]+ 678.61835 281.9
[M+K]+ 699.54769 257.7
[M+H-H2O]+ 643.58179 260.9
[M+HCOO]- 705.58273 269.4
[M+CH3COO]- 719.59838 277.4
[M+Na-2H]- 681.55920 258.8
[M]+ 660.58398 268.0
[M]- 660.58508 268.0
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.