PubChemLite - Lustromycin (C32H38O13)

Structural Information

Molecular Formula

SMILES

C/C/1=C\C2COC(=O)CCC3=C(/C=C/OCC(C2OC(=O)C(C(C4C15C6C(CC(O5)CC6O)C=C4)OC)OC)O)C(=O)OC3=O

InChI

InChI=1S/C32H38O13/c1-15-10-17-13-42-24(35)7-5-19-20(30(37)44-29(19)36)8-9-41-14-23(34)26(17)43-31(38)28(40-3)27(39-2)21-6-4-16-11-18-12-22(33)25(16)32(15,21)45-18/h4,6,8-10,16-18,21-23,25-28,33-34H,5,7,11-14H2,1-3H3/b9-8+,15-10+

InChIKey

FDSONACTBUTSIH-RQADFKIXSA-N

Compound name

(2E,15E)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.01,25.04,20.010,14.028,33]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

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]+	631.23854	262.0
[M+Na]+	653.22048	262.8
[M-H]-	629.22398	255.3
[M+NH4]+	648.26508	260.8
[M+K]+	669.19442	254.8
[M+H-H2O]+	613.22852	249.9
[M+HCOO]-	675.22946	262.2
[M+CH3COO]-	689.24511	265.6
[M+Na-2H]-	651.20593	272.9
[M]+	630.23071	264.4
[M]-	630.23181	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.23854

262.0

[M+Na]+

653.22048

262.8

[M-H]-

629.22398

255.3

[M+NH4]+

648.26508

260.8

[M+K]+

669.19442

254.8

[M+H-H2O]+

613.22852

249.9

[M+HCOO]-

675.22946

262.2

[M+CH3COO]-

689.24511

265.6

[M+Na-2H]-

651.20593

272.9

[M]+

630.23071

264.4

[M]-

630.23181

264.4

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

Lustromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe