CID 171120329

Hellebrigenin-3-(12-hydroxy-laurate)

Structural Information

Molecular Formula
C36H54O8
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)CCCCCCCCCCCO)C=O)O
InChI
InChI=1S/C36H54O8/c1-33-18-15-29-30(36(33,42)21-17-28(33)26-12-13-31(39)43-24-26)16-20-35(41)23-27(14-19-34(29,35)25-38)44-32(40)11-9-7-5-3-2-4-6-8-10-22-37/h12-13,24-25,27-30,37,41-42H,2-11,14-23H2,1H3/t27-,28+,29-,30+,33+,34-,35-,36-/m0/s1
InChIKey
QSHIBWOKKODRLV-BTFPVTJYSA-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] 12-hydroxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3819 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.38918 249.0
[M+Na]+ 637.37112 248.8
[M-H]- 613.37462 250.3
[M+NH4]+ 632.41572 259.1
[M+K]+ 653.34506 244.5
[M+H-H2O]+ 597.37916 240.6
[M+HCOO]- 659.38010 248.5
[M+CH3COO]- 673.39575 255.9
[M+Na-2H]- 635.35657 246.1
[M]+ 614.38135 248.7
[M]- 614.38245 248.7
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.