Isoconessin (C24H40N2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC[C@H]3C2(CCC4=C3CC[C@]5([C@@H]4CC[C@@H](C5)N(C)C)C)CN1C

InChI

InChI=1S/C24H40N2/c1-16-20-8-9-22-19-10-12-23(2)14-17(25(3)4)6-7-21(23)18(19)11-13-24(20,22)15-26(16)5/h16-17,20-22H,6-15H2,1-5H3/t16-,17-,20+,21+,22+,23+,24?/m0/s1

InChIKey

WEJFRYPITOBZAI-OJAKLJKOSA-N

Compound name

(2R,5S,6S,13S,16S,18R)-N,N,6,7,18-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(12)-en-16-amine

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]+	357.326426	193.1
[M+Na]+	379.308368	196.4
[M-H]-	355.311874	198.1
[M+NH4]+	374.352973	215.9
[M+K]+	395.282308	190.4
[M+H-H2O]+	339.316410	184.5
[M+HCOO]-	401.317351	201.4
[M+CH3COO]-	415.333001	200.7
[M+Na-2H]-	377.293816	188.1
[M]+	356.31860142	185.9
[M]-	356.31969858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.326426

193.1

[M+Na]+

379.308368

196.4

[M-H]-

355.311874

198.1

[M+NH4]+

374.352973

215.9

[M+K]+

395.282308

190.4

[M+H-H2O]+

339.316410

184.5

[M+HCOO]-

401.317351

201.4

[M+CH3COO]-

415.333001

200.7

[M+Na-2H]-

377.293816

188.1

[M]+

356.31860142

185.9

[M]-

356.31969858

185.9

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

Isoconessin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe