PubChemLite - Reductoleptomycin a (C32H48O5)

Structural Information

Molecular Formula

SMILES

CC1C=CC(=O)OC1/C=C/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/CO)/C)O)/C)/C

InChI

InChI=1S/C32H48O5/c1-21(18-23(3)12-14-29-25(5)13-15-30(34)37-29)10-9-11-22(2)19-26(6)31(35)28(8)32(36)27(7)20-24(4)16-17-33/h9,11-16,18-19,21,25-29,32-33,36H,10,17,20H2,1-8H3/b11-9+,14-12+,22-19+,23-18+,24-16+

InChIKey

LMXMVUQKOHQTKA-LLLSYTHRSA-N

Compound name

2-[(1E,3E,7E,9E,17E)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-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]+	513.35744	227.5
[M+Na]+	535.33938	230.8
[M+NH4]+	530.38398	230.3
[M+K]+	551.31332	228.6
[M-H]-	511.34288	226.5
[M+Na-2H]-	533.32483	232.3
[M]+	512.34961	227.6
[M]-	512.35071	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.35744

227.5

[M+Na]+

535.33938

230.8

[M+NH4]+

530.38398

230.3

[M+K]+

551.31332

228.6

[M-H]-

511.34288

226.5

[M+Na-2H]-

533.32483

232.3

[M]+

512.34961

227.6

[M]-

512.35071

227.6

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

Reductoleptomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe