PubChemLite - Daphnane (C22H37N)

Structural Information

Molecular Formula

SMILES

CCC[C@]12[C@@H]3CCC[C@@]34CC[C@H]5[C@@]1(CC[C@@H]([C@@H]2N4C5)C(C)C)C

InChI

InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1

InChIKey

CGPFADLKIPZYRE-OWLUANBVSA-N

Compound name

(1S,2S,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-2-propyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecane

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]+	316.29988	183.8
[M+Na]+	338.28182	187.2
[M-H]-	314.28532	184.3
[M+NH4]+	333.32642	210.4
[M+K]+	354.25576	180.5
[M+H-H2O]+	298.28986	175.3
[M+HCOO]-	360.29080	189.1
[M+CH3COO]-	374.30645	191.3
[M+Na-2H]-	336.26727	181.7
[M]+	315.29205	179.4
[M]-	315.29315	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.29988

183.8

[M+Na]+

338.28182

187.2

[M-H]-

314.28532

184.3

[M+NH4]+

333.32642

210.4

[M+K]+

354.25576

180.5

[M+H-H2O]+

298.28986

175.3

[M+HCOO]-

360.29080

189.1

[M+CH3COO]-

374.30645

191.3

[M+Na-2H]-

336.26727

181.7

[M]+

315.29205

179.4

[M]-

315.29315

179.4

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

Daphnane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe