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

3
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

literature stripe

Patent stripe

patents stripe