CID 170325698

Schembl26642213

Structural Information

Molecular Formula
C55H94O7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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)CCCC(C)C)C)C)O)O)O
InChI
InChI=1S/C55H94O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h11-12,14-15,30,40-41,43-48,50-53,57-59H,7-10,13,16-29,31-39H2,1-6H3/b12-11-,15-14-/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1
InChIKey
RUPNKWKJFAUQOI-AFOUFYAVSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

866.69995 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.70723 320.9
[M+Na]+ 889.68917 309.4
[M-H]- 865.69267 316.8
[M+NH4]+ 884.73377 316.6
[M+K]+ 905.66311 303.2
[M+H-H2O]+ 849.69721 312.1
[M+HCOO]- 911.69815 308.2
[M+CH3COO]- 925.71380 311.0
[M+Na-2H]- 887.67462 301.2
[M]+ 866.69940 320.1
[M]- 866.70050 320.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe