PubChemLite - 1-dehydroneoline (C24H37NO6)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(=O)C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC

InChI

InChI=1S/C24H37NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-14,16-21,27-28H,5-11H2,1-4H3

InChIKey

KZZUCHQDLLKXLE-UHFFFAOYSA-N

Compound name

11-ethyl-4,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-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]+	436.26938	201.2
[M+Na]+	458.25132	205.8
[M-H]-	434.25482	199.8
[M+NH4]+	453.29592	222.8
[M+K]+	474.22526	200.3
[M+H-H2O]+	418.25936	194.7
[M+HCOO]-	480.26030	201.2
[M+CH3COO]-	494.27595	207.0
[M+Na-2H]-	456.23677	199.9
[M]+	435.26155	202.4
[M]-	435.26265	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.26938

201.2

[M+Na]+

458.25132

205.8

[M-H]-

434.25482

199.8

[M+NH4]+

453.29592

222.8

[M+K]+

474.22526

200.3

[M+H-H2O]+

418.25936

194.7

[M+HCOO]-

480.26030

201.2

[M+CH3COO]-

494.27595

207.0

[M+Na-2H]-

456.23677

199.9

[M]+

435.26155

202.4

[M]-

435.26265

202.4

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

1-dehydroneoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe