PubChemLite - Ankaflavin (C23H30O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C

InChI

InChI=1S/C23H30O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12,18,20H,4,6-9,11,13-14H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1

InChIKey

AQTJNEHGKRUSLT-ODTNPMSZSA-N

Compound name

(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

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]+	387.21660	193.8
[M+Na]+	409.19854	199.9
[M-H]-	385.20204	199.1
[M+NH4]+	404.24314	208.9
[M+K]+	425.17248	197.1
[M+H-H2O]+	369.20658	188.3
[M+HCOO]-	431.20752	206.7
[M+CH3COO]-	445.22317	223.3
[M+Na-2H]-	407.18399	193.1
[M]+	386.20877	198.2
[M]-	386.20987	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

193.8

[M+Na]+

409.19854

199.9

[M-H]-

385.20204

199.1

[M+NH4]+

404.24314

208.9

[M+K]+

425.17248

197.1

[M+H-H2O]+

369.20658

188.3

[M+HCOO]-

431.20752

206.7

[M+CH3COO]-

445.22317

223.3

[M+Na-2H]-

407.18399

193.1

[M]+

386.20877

198.2

[M]-

386.20987

198.2

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

Ankaflavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe