Flemichin a (C30H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=C(C=C5C(=C4)C=CC(O5)(C)C)O)O)C)C

InChI

InChI=1S/C30H32O6/c1-17(2)7-6-10-30(5)12-9-19-26(36-30)16-23(33)27-22(32)15-25(34-28(19)27)20-13-18-8-11-29(3,4)35-24(18)14-21(20)31/h7-9,11-14,16,25,31,33H,6,10,15H2,1-5H3

InChIKey

KKHKTWUGRNQGDU-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-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]+	489.227156	222.6
[M+Na]+	511.209098	230.3
[M-H]-	487.212604	230.6
[M+NH4]+	506.253703	231.6
[M+K]+	527.183038	228.6
[M+H-H2O]+	471.217140	212.0
[M+HCOO]-	533.218081	228.4
[M+CH3COO]-	547.233731	229.6
[M+Na-2H]-	509.194546	223.7
[M]+	488.21933142	226.0
[M]-	488.22042858	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.227156

222.6

[M+Na]+

511.209098

230.3

[M-H]-

487.212604

230.6

[M+NH4]+

506.253703

231.6

[M+K]+

527.183038

228.6

[M+H-H2O]+

471.217140

212.0

[M+HCOO]-

533.218081

228.4

[M+CH3COO]-

547.233731

229.6

[M+Na-2H]-

509.194546

223.7

[M]+

488.21933142

226.0

[M]-

488.22042858

226.0

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

Flemichin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe