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

5
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

patents stripe