PubChemLite - Aklavinone (C22H20O8)

Structural Information

Molecular Formula

SMILES

CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O

InChI

InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1

InChIKey

RACGRCLGVYXIAO-YOKWENHESA-N

Compound name

methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

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]+	413.12308	192.8
[M+Na]+	435.10502	204.3
[M+NH4]+	430.14962	199.1
[M+K]+	451.07896	198.3
[M-H]-	411.10852	192.5
[M+Na-2H]-	433.09047	193.2
[M]+	412.11525	194.2
[M]-	412.11635	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.12308

192.8

[M+Na]+

435.10502

204.3

[M+NH4]+

430.14962

199.1

[M+K]+

451.07896

198.3

[M-H]-

411.10852

192.5

[M+Na-2H]-

433.09047

193.2

[M]+

412.11525

194.2

[M]-

412.11635

194.2

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

Aklavinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe