PubChemLite - Isoamoritin (C31H38O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)O)OC)C

InChI

InChI=1S/C31H38O6/c1-17(2)8-11-20-14-21(15-25(33)30(20)36-7)26-16-24(32)27-29(35)22(12-9-18(3)4)28(34)23(31(27)37-26)13-10-19(5)6/h8-10,14-15,26,33-35H,11-13,16H2,1-7H3/t26-/m0/s1

InChIKey

YSSBXXIEFDCVDX-SANMLTNESA-N

Compound name

(2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

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]+	507.27413	227.5
[M+Na]+	529.25607	232.2
[M-H]-	505.25957	231.2
[M+NH4]+	524.30067	232.5
[M+K]+	545.23001	227.6
[M+H-H2O]+	489.26411	219.3
[M+HCOO]-	551.26505	235.9
[M+CH3COO]-	565.28070	246.9
[M+Na-2H]-	527.24152	218.2
[M]+	506.26630	230.9
[M]-	506.26740	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.27413

227.5

[M+Na]+

529.25607

232.2

[M-H]-

505.25957

231.2

[M+NH4]+

524.30067

232.5

[M+K]+

545.23001

227.6

[M+H-H2O]+

489.26411

219.3

[M+HCOO]-

551.26505

235.9

[M+CH3COO]-

565.28070

246.9

[M+Na-2H]-

527.24152

218.2

[M]+

506.26630

230.9

[M]-

506.26740

230.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isoamoritin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe