CID 171120332

Hellebrigenol-3-(14-hydroxymyristate)

Structural Information

Molecular Formula
C38H60O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCCCCCCCCCCCCO)CO)O
InChI
InChI=1S/C38H60O8/c1-35-20-17-31-32(38(35,44)23-19-30(35)28-14-15-33(41)45-26-28)18-22-37(43)25-29(16-21-36(31,37)27-40)46-34(42)13-11-9-7-5-3-2-4-6-8-10-12-24-39/h14-15,26,29-32,39-40,43-44H,2-13,16-25,27H2,1H3/t29-,30+,31-,32+,35+,36-,37-,38-/m0/s1
InChIKey
SQKIMIFVTRHHJO-ZPTGAHISSA-N
Compound name
[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.42883 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.43611 257.7
[M+Na]+ 667.41805 255.8
[M-H]- 643.42155 257.1
[M+NH4]+ 662.46265 266.0
[M+K]+ 683.39199 251.3
[M+H-H2O]+ 627.42609 249.4
[M+HCOO]- 689.42703 254.8
[M+CH3COO]- 703.44268 260.0
[M+Na-2H]- 665.40350 253.7
[M]+ 644.42828 257.1
[M]- 644.42938 257.1
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

No patent data available for this compound.