CID 131752892

Hoduloside vi

Structural Information

Molecular Formula
C41H68O14
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CCC5C3(CC(=O)C5C(C)(C/C=C/C(C)(C)O)O)COC6C(C(C(C(O6)CO)O)O)O)C)C
InChI
InChI=1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+
InChIKey
VBKOGDDRGMIPNJ-MDWZMJQESA-N
Compound name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

784.4609 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.46818 268.8
[M+Na]+ 807.45012 271.7
[M-H]- 783.45362 264.4
[M+NH4]+ 802.49472 268.9
[M+K]+ 823.42406 266.2
[M+H-H2O]+ 767.45816 258.5
[M+HCOO]- 829.45910 270.3
[M+CH3COO]- 843.47475 273.6
[M+Na-2H]- 805.43557 288.6
[M]+ 784.46035 267.8
[M]- 784.46145 267.8
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.