PubChemLite - [hydroxy-methyl-dioxo-[(1e,3e)-penta-1,3-dienyl][?]yl] 3-hydroxybutanoate (C24H29NO7)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C1=C2[C@@H]3[C@@H](O1)[C@H](CCN3CC4C2=CC(=O)C(C4=O)(C)OC(=O)CC(C)O)O

InChI

InChI=1S/C24H29NO7/c1-4-5-6-7-17-20-14-11-18(28)24(3,32-19(29)10-13(2)26)23(30)15(14)12-25-9-8-16(27)22(31-17)21(20)25/h4-7,11,13,15-16,21-22,26-27H,8-10,12H2,1-3H3/b5-4+,7-6+/t13?,15?,16-,21+,22-,24?/m0/s1

InChIKey

CUSNRWPFVMRJDS-FXHNPDOLSA-N

Compound name

[(12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2-dien-5-yl] 3-hydroxybutanoate

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]+	444.20168	204.3
[M+Na]+	466.18362	209.0
[M-H]-	442.18712	204.8
[M+NH4]+	461.22822	216.5
[M+K]+	482.15756	205.3
[M+H-H2O]+	426.19166	198.4
[M+HCOO]-	488.19260	209.3
[M+CH3COO]-	502.20825	230.8
[M+Na-2H]-	464.16907	201.1
[M]+	443.19385	205.4
[M]-	443.19495	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20168

204.3

[M+Na]+

466.18362

209.0

[M-H]-

442.18712

204.8

[M+NH4]+

461.22822

216.5

[M+K]+

482.15756

205.3

[M+H-H2O]+

426.19166

198.4

[M+HCOO]-

488.19260

209.3

[M+CH3COO]-

502.20825

230.8

[M+Na-2H]-

464.16907

201.1

[M]+

443.19385

205.4

[M]-

443.19495

205.4

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

[hydroxy-methyl-dioxo-[(1e,3e)-penta-1,3-dienyl][?]yl] 3-hydroxybutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe