CID 442868

Phyllospadine

Structural Information

Molecular Formula
C21H21NO6
SMILES
CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3
InChIKey
MHPSUMPGWBYSSV-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(1-methylpyrrolidin-2-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

383.1369 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 189.1
[M+Na]+ 406.12612 198.4
[M-H]- 382.12962 196.8
[M+NH4]+ 401.17072 199.4
[M+K]+ 422.10006 194.5
[M+H-H2O]+ 366.13416 181.0
[M+HCOO]- 428.13510 204.3
[M+CH3COO]- 442.15075 215.7
[M+Na-2H]- 404.11157 188.2
[M]+ 383.13635 191.6
[M]- 383.13745 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.