PubChemLite - Denudatine (C22H33NO2)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCCC34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C

InChI

InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20?,21+,22?/m1/s1

InChIKey

OVXLNQAYPUEDSI-UQSSLJFWSA-N

Compound name

(8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol

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]+	344.25841	179.7
[M+Na]+	366.24035	183.1
[M-H]-	342.24385	175.4
[M+NH4]+	361.28495	205.8
[M+K]+	382.21429	174.1
[M+H-H2O]+	326.24839	170.6
[M+HCOO]-	388.24933	176.3
[M+CH3COO]-	402.26498	185.1
[M+Na-2H]-	364.22580	179.8
[M]+	343.25058	175.5
[M]-	343.25168	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.25841

179.7

[M+Na]+

366.24035

183.1

[M-H]-

342.24385

175.4

[M+NH4]+

361.28495

205.8

[M+K]+

382.21429

174.1

[M+H-H2O]+

326.24839

170.6

[M+HCOO]-

388.24933

176.3

[M+CH3COO]-

402.26498

185.1

[M+Na-2H]-

364.22580

179.8

[M]+

343.25058

175.5

[M]-

343.25168

175.5

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

Denudatine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe