CID 162984089

[(2r,3s,4s,5r,6r)-6-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5r)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

Structural Information

Molecular Formula
C52H92O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](C)C(C)C)C)C)O)O)O
InChI
InChI=1S/C52H92O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h26,36-38,40-45,47-50,54-56H,8-25,27-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
InChIKey
WWNJROHENDXUQT-VFPHLYKHSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.6843 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.69158 312.1
[M+Na]+ 851.67352 300.9
[M-H]- 827.67702 308.6
[M+NH4]+ 846.71812 309.3
[M+K]+ 867.64746 297.0
[M+H-H2O]+ 811.68156 304.1
[M+HCOO]- 873.68250 299.0
[M+CH3COO]- 887.69815 305.9
[M+Na-2H]- 849.65897 292.5
[M]+ 828.68375 311.4
[M]- 828.68485 311.4
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.