PubChemLite - 8-demethyltetracenomycin c (C22H18O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC

InChI

InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1

InChIKey

DFURSAVCHZIKSU-STZQEDGTSA-N

Compound name

methyl (6aR,7S,10aR)-3,6a,7,10a,12-pentahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-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]+	459.09218	198.0
[M+Na]+	481.07412	208.1
[M+NH4]+	476.11872	203.2
[M+K]+	497.04806	202.8
[M-H]-	457.07762	195.6
[M+Na-2H]-	479.05957	198.0
[M]+	458.08435	198.6
[M]-	458.08545	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09218

198.0

[M+Na]+

481.07412

208.1

[M+NH4]+

476.11872

203.2

[M+K]+

497.04806

202.8

[M-H]-

457.07762

195.6

[M+Na-2H]-

479.05957

198.0

[M]+

458.08435

198.6

[M]-

458.08545

198.6

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

8-demethyltetracenomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe