CID 42607929

Lupiniol a1

Structural Information

Molecular Formula
C25H28O6
SMILES
CC(=CCC1=C(C(=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C
InChI
InChI=1S/C25H28O6/c1-13(2)5-10-17-23(29)18(11-19(27)14(3)4)24(30)22-20(28)12-21(31-25(17)22)15-6-8-16(26)9-7-15/h5-9,19,21,26-27,29-30H,3,10-12H2,1-2,4H3/t19?,21-/m0/s1
InChIKey
RQNQKHOOFUCYRD-QWAKEFERSA-N
Compound name
(2S)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1886 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.19588 203.0
[M+Na]+ 447.17782 207.9
[M-H]- 423.18132 205.7
[M+NH4]+ 442.22242 210.2
[M+K]+ 463.15176 203.9
[M+H-H2O]+ 407.18586 195.5
[M+HCOO]- 469.18680 211.9
[M+CH3COO]- 483.20245 226.4
[M+Na-2H]- 445.16327 197.6
[M]+ 424.18805 202.7
[M]- 424.18915 202.7
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.