PubChemLite - 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]+	385.27373	193.2
[M+Na]+	407.25567	198.6
[M-H]-	383.25917	194.8
[M+NH4]+	402.30027	204.9
[M+K]+	423.22961	194.0
[M+H-H2O]+	367.26371	190.7
[M+HCOO]-	429.26465	201.9
[M+CH3COO]-	443.28030	218.4
[M+Na-2H]-	405.24112	192.0
[M]+	384.26590	196.0
[M]-	384.26700	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.27373

193.2

[M+Na]+

407.25567

198.6

[M-H]-

383.25917

194.8

[M+NH4]+

402.30027

204.9

[M+K]+

423.22961

194.0

[M+H-H2O]+

367.26371

190.7

[M+HCOO]-

429.26465

201.9

[M+CH3COO]-

443.28030

218.4

[M+Na-2H]-

405.24112

192.0

[M]+

384.26590

196.0

[M]-

384.26700

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