CID 630783

Nitidulan

Structural Information

Molecular Formula
C26H28O5
SMILES
CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=CC5=C(C=C4O)OCO5)C)C
InChI
InChI=1S/C26H28O5/c1-16(2)5-4-9-26(3)10-8-19-22(31-26)7-6-17-11-18(14-28-25(17)19)20-12-23-24(13-21(20)27)30-15-29-23/h5-8,10,12-13,18,27H,4,9,11,14-15H2,1-3H3
InChIKey
CBOJKMZBEYAWFP-UHFFFAOYSA-N
Compound name
6-[8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.19366 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20094 204.1
[M+Na]+ 443.18288 210.7
[M-H]- 419.18638 213.8
[M+NH4]+ 438.22748 214.8
[M+K]+ 459.15682 209.6
[M+H-H2O]+ 403.19092 196.4
[M+HCOO]- 465.19186 212.8
[M+CH3COO]- 479.20751 212.7
[M+Na-2H]- 441.16833 205.5
[M]+ 420.19311 206.9
[M]- 420.19421 206.9
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.