CID 5281802

Piscerythramine

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C(C(=C1O)N)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C

InChI

InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3

InChIKey

FZVQFYVMVHEMPU-UHFFFAOYSA-N

Compound name

3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 451.1995 Da
Monoisotopic Mass: 5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.20678	213.7
[M+Na]+	474.18872	221.5
[M-H]-	450.19222	218.4
[M+NH4]+	469.23332	220.6
[M+K]+	490.16266	217.3
[M+H-H2O]+	434.19676	205.0
[M+HCOO]-	496.19770	227.7
[M+CH3COO]-	510.21335	237.1
[M+Na-2H]-	472.17417	208.7
[M]+	451.19895	217.8
[M]-	451.20005	217.8

Literature stripe

Patent stripe