PubChemLite - Solanidiene (C27H41N)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C

InChI

InChI=1S/C27H41N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h5,7,9,17-18,20-25H,6,8,10-16H2,1-4H3/t17-,18+,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChIKey

MVUKDQDMGIMFPT-LTLBHDAASA-N

Compound name

(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-4,6-diene

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]+	380.33118	201.8
[M+Na]+	402.31312	206.0
[M-H]-	378.31662	205.4
[M+NH4]+	397.35772	224.3
[M+K]+	418.28706	196.7
[M+H-H2O]+	362.32116	191.7
[M+HCOO]-	424.32210	205.2
[M+CH3COO]-	438.33775	208.0
[M+Na-2H]-	400.29857	195.3
[M]+	379.32335	192.2
[M]-	379.32445	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.33118

201.8

[M+Na]+

402.31312

206.0

[M-H]-

378.31662

205.4

[M+NH4]+

397.35772

224.3

[M+K]+

418.28706

196.7

[M+H-H2O]+

362.32116

191.7

[M+HCOO]-

424.32210

205.2

[M+CH3COO]-

438.33775

208.0

[M+Na-2H]-

400.29857

195.3

[M]+

379.32335

192.2

[M]-

379.32445

192.2

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

Solanidiene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe