PubChemLite - Aranorosin (C23H33NO6)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@@H](C)/C=C(\C)/C=C/C(=O)NC1CC2([C@@H]3[C@@H](O3)C(=O)[C@@H]4[C@H]2O4)OC1O

InChI

InChI=1S/C23H33NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,15,18-22,27H,4-8,12H2,1-3H3,(H,24,25)/b10-9+,14-11+/t13-,15?,18-,19+,20-,21+,22?,23?/m1/s1

InChIKey

JHTWWPWUODMKEO-PHJKOLFRSA-N

Compound name

(2E,4E,6R)-N-[(1R,3S,5R,7S)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide

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]+	420.23805	171.1
[M+Na]+	442.21999	179.7
[M+NH4]+	437.26459	177.8
[M+K]+	458.19393	180.3
[M-H]-	418.22349	186.4
[M+Na-2H]-	440.20544	175.0
[M]+	419.23022	178.5
[M]-	419.23132	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.23805

171.1

[M+Na]+

442.21999

179.7

[M+NH4]+

437.26459

177.8

[M+K]+

458.19393

180.3

[M-H]-

418.22349

186.4

[M+Na-2H]-

440.20544

175.0

[M]+

419.23022

178.5

[M]-

419.23132

178.5

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

Aranorosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe