CID 132521807

Dtxsid501150106

Structural Information

Molecular Formula
C52H90O7
SMILES
CCCCCCCC/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/C52H90O7/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/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
InChIKey
SZVZHAIFWPRDNE-GGYDOACWSA-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 (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

826.66864 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.67592 311.0
[M+Na]+ 849.65786 300.3
[M-H]- 825.66136 307.6
[M+NH4]+ 844.70246 308.3
[M+K]+ 865.63180 295.7
[M+H-H2O]+ 809.66590 303.1
[M+HCOO]- 871.66684 298.2
[M+CH3COO]- 885.68249 305.1
[M+Na-2H]- 847.64331 291.5
[M]+ 826.66809 309.6
[M]- 826.66919 309.6
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.