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

1
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 261.1
[M+Na]+ 807.45012 258.8
[M+NH4]+ 802.49472 259.5
[M+K]+ 823.42406 264.9
[M-H]- 783.45362 253.0
[M+Na-2H]- 805.43557 272.7
[M]+ 784.46035 257.8
[M]- 784.46145 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe