PubChemLite - Setomimycin (C34H28O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=CC=C3O)C(=C2C1C(=O)C)C4=C5C(C(CC(=O)C5=C(C6=C4C=CC=C6O)O)(C)O)C(=O)C)O

InChI

InChI=1S/C34H28O9/c1-13-11-20(39)27-29(22(13)14(2)35)25(16-7-5-9-18(37)23(16)32(27)41)26-17-8-6-10-19(38)24(17)33(42)28-21(40)12-34(4,43)31(15(3)36)30(26)28/h5-11,22,31,37-38,41-43H,12H2,1-4H3

InChIKey

BIEJOJJMQZEKED-UHFFFAOYSA-N

Compound name

4-acetyl-10-(1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-8,9-dihydroxy-3-methyl-4H-anthracen-1-one

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]+	581.18062	237.5
[M+Na]+	603.16256	245.4
[M-H]-	579.16606	241.7
[M+NH4]+	598.20716	243.2
[M+K]+	619.13650	242.7
[M+H-H2O]+	563.17060	227.1
[M+HCOO]-	625.17154	240.9
[M+CH3COO]-	639.18719	261.6
[M+Na-2H]-	601.14801	234.3
[M]+	580.17279	240.9
[M]-	580.17389	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18062

237.5

[M+Na]+

603.16256

245.4

[M-H]-

579.16606

241.7

[M+NH4]+

598.20716

243.2

[M+K]+

619.13650

242.7

[M+H-H2O]+

563.17060

227.1

[M+HCOO]-

625.17154

240.9

[M+CH3COO]-

639.18719

261.6

[M+Na-2H]-

601.14801

234.3

[M]+

580.17279

240.9

[M]-

580.17389

240.9

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

Setomimycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe