Ponicidin (C20H26O6)

Structural Information

Molecular Formula

SMILES

CC1(CC[C@@H](C23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CC[C@H]([C@@H]5O[C@H]3O4)C(=C)C6=O)O)O)O)C

InChI

InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16-,18?,19-,20+/m0/s1

InChIKey

WHRDRHNMTIXZNY-AMOJAPPFSA-N

Compound name

(2S,5S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one

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]+	363.180216	167.2
[M+Na]+	385.162158	171.6
[M-H]-	361.165664	166.5
[M+NH4]+	380.206763	190.4
[M+K]+	401.136098	168.1
[M+H-H2O]+	345.170200	157.2
[M+HCOO]-	407.171141	161.2
[M+CH3COO]-	421.186791	174.0
[M+Na-2H]-	383.147606	174.0
[M]+	362.17239142	167.1
[M]-	362.17348858	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.180216

167.2

[M+Na]+

385.162158

171.6

[M-H]-

361.165664

166.5

[M+NH4]+

380.206763

190.4

[M+K]+

401.136098

168.1

[M+H-H2O]+

345.170200

157.2

[M+HCOO]-

407.171141

161.2

[M+CH3COO]-

421.186791

174.0

[M+Na-2H]-

383.147606

174.0

[M]+

362.17239142

167.1

[M]-

362.17348858

167.1

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

Ponicidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe