PubChemLite - Premithramycinone (C21H18O9)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C([C@@]2([C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O)[C@@H](C1=O)OC)O)O

InChI

InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-25,27,29H,5H2,1-2H3/t11-,18-,21+/m0/s1

InChIKey

KIDUWMLDPAHEJH-NKTYFGPESA-N

Compound name

(1S,4aR,12aS)-3-acetyl-4,4a,6,7,9-pentahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-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]+	415.10238	189.2
[M+Na]+	437.08432	198.3
[M-H]-	413.08782	189.7
[M+NH4]+	432.12892	201.6
[M+K]+	453.05826	195.5
[M+H-H2O]+	397.09236	183.3
[M+HCOO]-	459.09330	197.0
[M+CH3COO]-	473.10895	223.3
[M+Na-2H]-	435.06977	190.5
[M]+	414.09455	191.4
[M]-	414.09565	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.10238

189.2

[M+Na]+

437.08432

198.3

[M-H]-

413.08782

189.7

[M+NH4]+

432.12892

201.6

[M+K]+

453.05826

195.5

[M+H-H2O]+

397.09236

183.3

[M+HCOO]-

459.09330

197.0

[M+CH3COO]-

473.10895

223.3

[M+Na-2H]-

435.06977

190.5

[M]+

414.09455

191.4

[M]-

414.09565

191.4

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

Premithramycinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe