CID 176514014

1,3,7-trihydroxy-4-[(2e,6s)-6-hydroxy-3,7-dimethyl-octa-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one

Structural Information

Molecular Formula
C28H32O6
SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)C/C=C(\C)/CC[C@@H](C(=C)C)O)O)C
InChI
InChI=1S/C28H32O6/c1-15(2)6-10-19-25(31)20(11-7-17(5)8-12-22(30)16(3)4)28-24(26(19)32)27(33)21-14-18(29)9-13-23(21)34-28/h6-7,9,13-14,22,29-32H,3,8,10-12H2,1-2,4-5H3/b17-7+/t22-/m0/s1
InChIKey
OKAKHZYIGPWLSK-YRNBWCPGSA-N
Compound name
1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.21988 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22716 215.0
[M+Na]+ 487.20910 221.2
[M-H]- 463.21260 215.8
[M+NH4]+ 482.25370 221.9
[M+K]+ 503.18304 216.3
[M+H-H2O]+ 447.21714 207.5
[M+HCOO]- 509.21808 224.4
[M+CH3COO]- 523.23373 235.6
[M+Na-2H]- 485.19455 210.1
[M]+ 464.21933 219.6
[M]- 464.22043 219.6
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.