CID 44257523

Neorauflavene

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1(C=CC2=C(C3=C(C=C2O1)OCC(=C3)C4=C(C=C(C=C4)O)O)OC)C
InChI
InChI=1S/C21H20O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-10,22-23H,11H2,1-3H3
InChIKey
LDZFETFUTCHVSH-UHFFFAOYSA-N
Compound name
4-(5-methoxy-2,2-dimethyl-8H-pyrano[3,2-g]chromen-7-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

352.13107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 183.3
[M+Na]+ 375.12029 193.0
[M-H]- 351.12379 191.3
[M+NH4]+ 370.16489 196.7
[M+K]+ 391.09423 191.0
[M+H-H2O]+ 335.12833 174.8
[M+HCOO]- 397.12927 197.6
[M+CH3COO]- 411.14492 194.2
[M+Na-2H]- 373.10574 189.1
[M]+ 352.13052 187.0
[M]- 352.13162 187.0
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

patents stripe