PubChemLite - Collinomycin (C27H20O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)OC(=C3)CCC4=C(C(=C5C(=C4)C=C(OC5=O)C(=O)OC)O)O)O)OC

InChI

InChI=1S/C27H20O12/c1-35-14-9-15(36-2)22(30)19-18(14)21(29)13-8-12(38-25(13)24(19)32)5-4-10-6-11-7-16(26(33)37-3)39-27(34)17(11)23(31)20(10)28/h6-9,28,30-31H,4-5H2,1-3H3

InChIKey

LQNGOIZVRFNQLO-UHFFFAOYSA-N

Compound name

methyl 7,8-dihydroxy-6-[2-(8-hydroxy-5,7-dimethoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)ethyl]-1-oxoisochromene-3-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]+	537.10274	220.4
[M+Na]+	559.08468	230.6
[M-H]-	535.08818	229.6
[M+NH4]+	554.12928	225.9
[M+K]+	575.05862	232.2
[M+H-H2O]+	519.09272	212.0
[M+HCOO]-	581.09366	233.7
[M+CH3COO]-	595.10931	250.0
[M+Na-2H]-	557.07013	220.4
[M]+	536.09491	234.8
[M]-	536.09601	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.10274

220.4

[M+Na]+

559.08468

230.6

[M-H]-

535.08818

229.6

[M+NH4]+

554.12928

225.9

[M+K]+

575.05862

232.2

[M+H-H2O]+

519.09272

212.0

[M+HCOO]-

581.09366

233.7

[M+CH3COO]-

595.10931

250.0

[M+Na-2H]-

557.07013

220.4

[M]+

536.09491

234.8

[M]-

536.09601

234.8

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

Collinomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe