CID 44257097

Pilosanol b

Structural Information

Molecular Formula
C28H30O10
SMILES
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1
InChIKey
KAAFBPHWBXQTAW-KDYSTLNUSA-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-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1839 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19118 226.2
[M+Na]+ 549.17312 231.3
[M-H]- 525.17662 229.5
[M+NH4]+ 544.21772 227.1
[M+K]+ 565.14706 230.7
[M+H-H2O]+ 509.18116 217.0
[M+HCOO]- 571.18210 231.3
[M+CH3COO]- 585.19775 245.0
[M+Na-2H]- 547.15857 218.9
[M]+ 526.18335 229.1
[M]- 526.18445 229.1
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.