PubChemLite - Tetracenomycin x (C24H22O11)

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)OC)OC)C(=O)OC

InChI

InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1

InChIKey

QSPIPUXWSNFXCK-AGILITTLSA-N

Compound name

methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-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]+	487.12348	201.8
[M+Na]+	509.10542	211.7
[M-H]-	485.10892	204.7
[M+NH4]+	504.15002	214.5
[M+K]+	525.07936	211.7
[M+H-H2O]+	469.11346	195.2
[M+HCOO]-	531.11440	211.6
[M+CH3COO]-	545.13005	240.2
[M+Na-2H]-	507.09087	204.6
[M]+	486.11565	211.4
[M]-	486.11675	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.12348

201.8

[M+Na]+

509.10542

211.7

[M-H]-

485.10892

204.7

[M+NH4]+

504.15002

214.5

[M+K]+

525.07936

211.7

[M+H-H2O]+

469.11346

195.2

[M+HCOO]-

531.11440

211.6

[M+CH3COO]-

545.13005

240.2

[M+Na-2H]-

507.09087

204.6

[M]+

486.11565

211.4

[M]-

486.11675

211.4

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

Tetracenomycin x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe