Persicaxanthin (C25H36O3)

Structural Information

Molecular Formula

SMILES

C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C)/CO

InChI

InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

InChIKey

JQVNCYNADFKYNN-RXCALXPUSA-N

Compound name

6-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-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]+	385.273726	193.2
[M+Na]+	407.255668	198.6
[M-H]-	383.259174	194.8
[M+NH4]+	402.300273	204.9
[M+K]+	423.229608	194.0
[M+H-H2O]+	367.263710	190.7
[M+HCOO]-	429.264651	201.9
[M+CH3COO]-	443.280301	218.4
[M+Na-2H]-	405.241116	192.0
[M]+	384.26590142	196.0
[M]-	384.26699858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.273726

193.2

[M+Na]+

407.255668

198.6

[M-H]-

383.259174

194.8

[M+NH4]+

402.300273

204.9

[M+K]+

423.229608

194.0

[M+H-H2O]+

367.263710

190.7

[M+HCOO]-

429.264651

201.9

[M+CH3COO]-

443.280301

218.4

[M+Na-2H]-

405.241116

192.0

[M]+

384.26590142

196.0

[M]-

384.26699858

196.0

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

Persicaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe