CID 171120330

Hellebrigenin-3-(14-hydroxy-6z-tetradecenoate)

Structural Information

Molecular Formula
C38H56O8
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)CCCC/C=C\CCCCCCCO)C=O)O
InChI
InChI=1S/C38H56O8/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/h3,5,14-15,26-27,29-32,39,43-44H,2,4,6-13,16-25H2,1H3/b5-3-/t29-,30+,31-,32+,35+,36-,37-,38-/m0/s1
InChIKey
FKVICRXKRHIRKC-MBAQNDQNSA-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] (Z)-14-hydroxytetradec-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.3975 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.40478 255.8
[M+Na]+ 663.38672 254.9
[M-H]- 639.39022 256.6
[M+NH4]+ 658.43132 264.8
[M+K]+ 679.36066 249.8
[M+H-H2O]+ 623.39476 247.2
[M+HCOO]- 685.39570 254.7
[M+CH3COO]- 699.41135 260.3
[M+Na-2H]- 661.37217 252.0
[M]+ 640.39695 255.3
[M]- 640.39805 255.3
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

No patent data available for this compound.