CID 44257098

Pilosanol c

Structural Information

Molecular Formula
C28H30O10
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC
InChI
InChI=1S/C28H30O10/c1-4-5-18(30)23-25(36)16(24(35)12(2)26(23)37-3)9-14-19(31)11-20(32)15-10-22(34)27(38-28(14)15)13-6-7-17(29)21(33)8-13/h6-8,11,22,27,29,31-36H,4-5,9-10H2,1-3H3/t22-,27+/m0/s1
InChIKey
UYBMYSLWGHMDRE-WXVAWEFUSA-N
Compound name
1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1839 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19118 227.1
[M+Na]+ 549.17312 232.5
[M-H]- 525.17662 230.3
[M+NH4]+ 544.21772 228.0
[M+K]+ 565.14706 231.1
[M+H-H2O]+ 509.18116 217.4
[M+HCOO]- 571.18210 233.0
[M+CH3COO]- 585.19775 243.9
[M+Na-2H]- 547.15857 220.8
[M]+ 526.18335 230.4
[M]- 526.18445 230.4
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

No patent data available for this compound.