CID 131752910

Dihydroferuperine

Structural Information

Molecular Formula
C17H23NO3
SMILES
COC1=CC(=CCC1O)/C=C\C=C\C(=O)N2CCCCC2
InChI
InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-9,13,15,19H,2,5-6,10-12H2,1H3/b7-3-,8-4+
InChIKey
PUYWOMGLUNDEFM-KYPMKJFLSA-N
Compound name
(2E,4Z)-5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

289.1678 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 170.7
[M+Na]+ 312.15702 173.9
[M-H]- 288.16052 173.1
[M+NH4]+ 307.20162 183.8
[M+K]+ 328.13096 169.6
[M+H-H2O]+ 272.16506 162.4
[M+HCOO]- 334.16600 185.7
[M+CH3COO]- 348.18165 197.5
[M+Na-2H]- 310.14247 170.2
[M]+ 289.16725 165.9
[M]- 289.16835 165.9
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

patents stripe