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	194.2
[M+Na]+	409.19854	203.5
[M+NH4]+	404.24314	201.2
[M+K]+	425.17248	197.3
[M-H]-	385.20204	196.8
[M+Na-2H]-	407.18399	193.2
[M]+	386.20877	196.1
[M]-	386.20987	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

194.2

[M+Na]+

409.19854

203.5

[M+NH4]+

404.24314

201.2

[M+K]+

425.17248

197.3

[M-H]-

385.20204

196.8

[M+Na-2H]-

407.18399

193.2

[M]+

386.20877

196.1

[M]-

386.20987

196.1

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