PubChemLite - Aklaviketone (C22H18O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18O8/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/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1

InChIKey

MHAXMIHGEZOCTQ-HTAPYJJXSA-N

Compound name

methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,3-dihydrotetracene-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]+	411.10744	191.5
[M+Na]+	433.08938	203.5
[M+NH4]+	428.13398	197.8
[M+K]+	449.06332	197.2
[M-H]-	409.09288	191.4
[M+Na-2H]-	431.07483	192.4
[M]+	410.09961	193.1
[M]-	410.10071	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.10744

191.5

[M+Na]+

433.08938

203.5

[M+NH4]+

428.13398

197.8

[M+K]+

449.06332

197.2

[M-H]-

409.09288

191.4

[M+Na-2H]-

431.07483

192.4

[M]+

410.09961

193.1

[M]-

410.10071

193.1

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

Aklaviketone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe