CID 163098890

[(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 (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C52H88O7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C52H88O7/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/h12-13,15-16,26,36-38,40-45,47-50,54-56H,8-11,14,17-25,27-35H2,1-7H3/b13-12-,16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
InChIKey
GQUUYRBGRSKWNI-PVDCGZKRSA-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 (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.653 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.66028 309.9
[M+Na]+ 847.64222 299.5
[M-H]- 823.64572 306.6
[M+NH4]+ 842.68682 307.3
[M+K]+ 863.61616 294.4
[M+H-H2O]+ 807.65026 302.2
[M+HCOO]- 869.65120 297.3
[M+CH3COO]- 883.66685 304.2
[M+Na-2H]- 845.62767 290.5
[M]+ 824.65245 307.8
[M]- 824.65355 307.8
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.