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	202.0
[M+Na]+	495.08978	212.4
[M+NH4]+	490.13438	207.4
[M+K]+	511.06372	206.6
[M-H]-	471.09328	200.0
[M+Na-2H]-	493.07523	202.4
[M]+	472.10001	202.8
[M]-	472.10111	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10784

202.0

[M+Na]+

495.08978

212.4

[M+NH4]+

490.13438

207.4

[M+K]+

511.06372

206.6

[M-H]-

471.09328

200.0

[M+Na-2H]-

493.07523

202.4

[M]+

472.10001

202.8

[M]-

472.10111

202.8

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