CID 77325

Harunganin

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1CC=C(C)C)C=C3C(=C2O)C(=CC(=O)C3(CC=C(C)C)CC=C(C)C)O)O

InChI

InChI=1S/C30H36O4/c1-17(2)8-9-21-20(7)14-24(31)27-22(21)15-23-28(29(27)34)25(32)16-26(33)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31-32,34H,9,12-13H2,1-7H3

InChIKey

SWTXVTYSWPYCIX-UHFFFAOYSA-N

Compound name

4,5,10-trihydroxy-7-methyl-1,1,8-tris(3-methylbut-2-enyl)anthracen-2-one

Related CIDs

2D Structure

1
Annotation Hits: 3
References: 9
Patents: 460.26135 Da
Monoisotopic Mass: 8.4
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]+	461.26863	214.3
[M+Na]+	483.25057	220.9
[M-H]-	459.25407	215.1
[M+NH4]+	478.29517	225.9
[M+K]+	499.22451	213.7
[M+H-H2O]+	443.25861	208.1
[M+HCOO]-	505.25955	223.2
[M+CH3COO]-	519.27520	238.2
[M+Na-2H]-	481.23602	208.2
[M]+	460.26080	216.3
[M]-	460.26190	216.3

Literature stripe

Patent stripe