PubChemLite - Solanidine (C27H43NO)

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(CC[C@@H](C6)O)C)C)C

InChI

InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChIKey

JVKYZPBMZPJNAJ-OQFNDJACSA-N

Compound name

(1S,2S,7S,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]tetracos-4-en-7-ol

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]+	398.34175	206.4
[M+Na]+	420.32369	214.2
[M+NH4]+	415.36829	219.8
[M+K]+	436.29763	205.3
[M-H]-	396.32719	209.5
[M+Na-2H]-	418.30914	203.9
[M]+	397.33392	208.6
[M]-	397.33502	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.34175

206.4

[M+Na]+

420.32369

214.2

[M+NH4]+

415.36829

219.8

[M+K]+

436.29763

205.3

[M-H]-

396.32719

209.5

[M+Na-2H]-

418.30914

203.9

[M]+

397.33392

208.6

[M]-

397.33502

208.6

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

Solanidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe