CID 171120331

Hellebrigenin-3-(14-hydroxymyristate)

Structural Information

Molecular Formula
C38H58O8
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)C=O)O
InChI
InChI=1S/C38H58O8/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/h14-15,26-27,29-32,39,43-44H,2-13,16-25H2,1H3/t29-,30+,31-,32+,35+,36-,37-,38-/m0/s1
InChIKey
KVUDEAUTMYVIDR-ZPTGAHISSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-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

642.41315 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.42043 256.5
[M+Na]+ 665.40237 255.3
[M-H]- 641.40587 257.2
[M+NH4]+ 660.44697 265.4
[M+K]+ 681.37631 250.7
[M+H-H2O]+ 625.41041 247.8
[M+HCOO]- 687.41135 255.2
[M+CH3COO]- 701.42700 261.3
[M+Na-2H]- 663.38782 252.7
[M]+ 642.41260 256.7
[M]- 642.41370 256.7
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.