CID 6438794

Pongapinone a

Structural Information

Molecular Formula
C23H22O7
SMILES
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC4=C(C=C3)OCO4)\O)OC)C
InChI
InChI=1S/C23H22O7/c1-23(2)8-7-14-18(30-23)11-20(26-3)21(22(14)27-4)16(25)10-15(24)13-5-6-17-19(9-13)29-12-28-17/h5-11,24H,12H2,1-4H3/b15-10-
InChIKey
CHMQLCYFVBURMW-GDNBJRDFSA-N
Compound name
(Z)-3-(1,3-benzodioxol-5-yl)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxyprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

410.13657 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14385 196.5
[M+Na]+ 433.12579 204.2
[M-H]- 409.12929 205.9
[M+NH4]+ 428.17039 208.0
[M+K]+ 449.09973 204.7
[M+H-H2O]+ 393.13383 189.7
[M+HCOO]- 455.13477 210.1
[M+CH3COO]- 469.15042 223.9
[M+Na-2H]- 431.11124 198.5
[M]+ 410.13602 203.8
[M]- 410.13712 203.8
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