CID 6858197

5-hydroxy-4-[1-hydroxy-2-[3-hydroxy-6-[(e)-3-hydroxy-2-[6-[(e)-3-[5-[5-(1-hydroxypropyl)tetrahydrofuran-2-yl]-3,5-dimethyl-tetrahydrofuran-2-yl]-1-methyl-prop-1-enyl]-5-methyl-tetrahydropyran-2-yl]prop-1-enyl]-2-(hydroxymethyl)-4-methyl-cyclohexyl]-2-methoxy-ethyl]-2-methylene-tetrahydrofuran-3-one

Structural Information

Molecular Formula
C42H68O12
SMILES
CCC(C1CCC(O1)C2(CC(C(O2)C/C=C(\C)/C3C(CCC(O3)/C(=C/C4CC(C(C(C4C(C(C5C(OC(=C)C5=O)O)O)OC)CO)O)C)/CO)C)C)C)O
InChI
InChI=1S/C42H68O12/c1-9-29(45)32-14-15-33(52-32)42(7)18-24(5)30(54-42)12-10-21(2)39-22(3)11-13-31(53-39)27(19-43)17-26-16-23(4)36(46)28(20-44)34(26)40(50-8)38(48)35-37(47)25(6)51-41(35)49/h10,17,22-24,26,28-36,38-41,43-46,48-49H,6,9,11-16,18-20H2,1-5,7-8H3/b21-10+,27-17+
InChIKey
MCNBCMMOFDOVFQ-KPWZZBQESA-N
Compound name
5-hydroxy-4-[1-hydroxy-2-[3-hydroxy-6-[(E)-3-hydroxy-2-[6-[(E)-4-[5-[5-(1-hydroxypropyl)oxolan-2-yl]-3,5-dimethyloxolan-2-yl]but-2-en-2-yl]-5-methyloxan-2-yl]prop-1-enyl]-2-(hydroxymethyl)-4-methylcyclohexyl]-2-methoxyethyl]-2-methylideneoxolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.47107 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.47835 270.8
[M+Na]+ 787.46029 271.3
[M-H]- 763.46379 272.8
[M+NH4]+ 782.50489 272.9
[M+K]+ 803.43423 277.7
[M+H-H2O]+ 747.46833 261.2
[M+HCOO]- 809.46927 273.8
[M+CH3COO]- 823.48492 276.8
[M+Na-2H]- 785.44574 291.1
[M]+ 764.47052 280.7
[M]- 764.47162 280.7
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.