PubChemLite - Tetracenomycin c (C23H20O11)

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)OC)C(=O)OC

InChI

InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1

InChIKey

ULHJWHCSSAEMLW-UEVCKROQSA-N

Compound name

methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-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]+	473.10784	198.7
[M+Na]+	495.08978	208.6
[M-H]-	471.09328	200.5
[M+NH4]+	490.13438	211.3
[M+K]+	511.06372	208.1
[M+H-H2O]+	455.09782	192.6
[M+HCOO]-	517.09876	207.3
[M+CH3COO]-	531.11441	235.7
[M+Na-2H]-	493.07523	201.5
[M]+	472.10001	206.4
[M]-	472.10111	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10784

198.7

[M+Na]+

495.08978

208.6

[M-H]-

471.09328

200.5

[M+NH4]+

490.13438

211.3

[M+K]+

511.06372

208.1

[M+H-H2O]+

455.09782

192.6

[M+HCOO]-

517.09876

207.3

[M+CH3COO]-

531.11441

235.7

[M+Na-2H]-

493.07523

201.5

[M]+

472.10001

206.4

[M]-

472.10111

206.4

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

Tetracenomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe