CID 170325791

Schembl26642546

Structural Information

Molecular Formula
C55H92O7
SMILES
CC/C=C\C/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/C55H92O7/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/h8-9,11-12,14-15,30,40-41,43-48,50-53,57-59H,7,10,13,16-29,31-39H2,1-6H3/b9-8-,12-11-,15-14-/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1
InChIKey
ASYWENANEAHDCX-ZSZIIGJNSA-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,19Z)-docosa-13,16,19-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

864.6843 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.69158 319.9
[M+Na]+ 887.67352 308.7
[M-H]- 863.67702 315.8
[M+NH4]+ 882.71812 315.6
[M+K]+ 903.64746 301.9
[M+H-H2O]+ 847.68156 311.2
[M+HCOO]- 909.68250 307.4
[M+CH3COO]- 923.69815 310.2
[M+Na-2H]- 885.65897 300.1
[M]+ 864.68375 318.3
[M]- 864.68485 318.3
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