PubChemLite - Platyphylline (C18H27NO5)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

InChI

InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1

InChIKey

BTHCJHQOYFUIMG-REYNEDSXSA-N

Compound name

(1R,4Z,6R,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione

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]+	338.19621	176.0
[M+Na]+	360.17815	182.4
[M-H]-	336.18165	177.0
[M+NH4]+	355.22275	190.6
[M+K]+	376.15209	181.5
[M+H-H2O]+	320.18619	176.0
[M+HCOO]-	382.18713	185.4
[M+CH3COO]-	396.20278	204.0
[M+Na-2H]-	358.16360	173.3
[M]+	337.18838	172.2
[M]-	337.18948	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.19621

176.0

[M+Na]+

360.17815

182.4

[M-H]-

336.18165

177.0

[M+NH4]+

355.22275

190.6

[M+K]+

376.15209

181.5

[M+H-H2O]+

320.18619

176.0

[M+HCOO]-

382.18713

185.4

[M+CH3COO]-

396.20278

204.0

[M+Na-2H]-

358.16360

173.3

[M]+

337.18838

172.2

[M]-

337.18948

172.2

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

Platyphylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe