CID 44257096

Pilosanol a

Structural Information

Molecular Formula
C29H32O10
SMILES
CCC(C)C(=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/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1
InChIKey
AXODAJZSINDBPB-WAUBUFGSSA-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]-2-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.1995 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20678 230.5
[M+Na]+ 563.18872 235.1
[M-H]- 539.19222 233.5
[M+NH4]+ 558.23332 230.8
[M+K]+ 579.16266 234.3
[M+H-H2O]+ 523.19676 221.0
[M+HCOO]- 585.19770 235.1
[M+CH3COO]- 599.21335 247.8
[M+Na-2H]- 561.17417 222.7
[M]+ 540.19895 233.6
[M]- 540.20005 233.6
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.