Desacetyllankacyclinol a (C24H35NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(/C=C(\C=C/[C@H](C/C=C(\C=C/[C@H](C/C=C(\C1=O)/C)O)/C)O)/C)NC(=O)C(C)O

InChI

InChI=1S/C24H35NO5/c1-15-6-10-20(27)12-8-16(2)14-22(25-24(30)19(5)26)18(4)23(29)17(3)9-13-21(28)11-7-15/h6-9,11-12,14,18-22,26-28H,10,13H2,1-5H3,(H,25,30)/b11-7-,12-8-,15-6-,16-14-,17-9-/t18-,19?,20-,21+,22?/m0/s1

InChIKey

WNPBZRKAWLYSOP-FMNDFTDJSA-N

Compound name

N-[(2Z,4Z,6S,8Z,10Z,12S,14Z,17S)-6,12-dihydroxy-3,9,15,17-tetramethyl-16-oxocycloheptadeca-2,4,8,10,14-pentaen-1-yl]-2-hydroxypropanamide

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]+	418.258806	200.9
[M+Na]+	440.240748	205.5
[M-H]-	416.244254	200.7
[M+NH4]+	435.285353	206.8
[M+K]+	456.214688	202.4
[M+H-H2O]+	400.248790	198.3
[M+HCOO]-	462.249731	214.3
[M+CH3COO]-	476.265381	219.3
[M+Na-2H]-	438.226196	193.6
[M]+	417.25098142	195.7
[M]-	417.25207858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.258806

200.9

[M+Na]+

440.240748

205.5

[M-H]-

416.244254

200.7

[M+NH4]+

435.285353

206.8

[M+K]+

456.214688

202.4

[M+H-H2O]+

400.248790

198.3

[M+HCOO]-

462.249731

214.3

[M+CH3COO]-

476.265381

219.3

[M+Na-2H]-

438.226196

193.6

[M]+

417.25098142

195.7

[M]-

417.25207858

195.7

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

Desacetyllankacyclinol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe