CID 42607830

Ponganone v

Structural Information

Molecular Formula
C22H22O6
SMILES
CC(=CCOC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)OC)C
InChI
InChI=1S/C22H22O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-9,11,18H,7,10,12H2,1-3H3/t18-/m0/s1
InChIKey
XNGHNFHZIWCLLJ-SFHVURJKSA-N
Compound name
(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14163 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 190.5
[M+Na]+ 405.13085 197.7
[M-H]- 381.13435 200.7
[M+NH4]+ 400.17545 201.9
[M+K]+ 421.10479 197.5
[M+H-H2O]+ 365.13889 183.3
[M+HCOO]- 427.13983 205.5
[M+CH3COO]- 441.15548 220.7
[M+Na-2H]- 403.11630 192.0
[M]+ 382.14108 196.5
[M]- 382.14218 196.5
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.