Persicachrome (C25H36O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C/C=C(\C)/C=C/C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/CO

InChI

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

InChIKey

MLVPRCYREVPVES-KWTPPHGWSA-N

Compound name

2-[(2Z,4E,6E,8Z,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-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	198.9
[M+Na]+	407.255668	202.6
[M-H]-	383.259174	199.5
[M+NH4]+	402.300273	215.1
[M+K]+	423.229608	196.6
[M+H-H2O]+	367.263710	195.2
[M+HCOO]-	429.264651	208.8
[M+CH3COO]-	443.280301	217.2
[M+Na-2H]-	405.241116	193.9
[M]+	384.26590142	197.0
[M]-	384.26699858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.273726

198.9

[M+Na]+

407.255668

202.6

[M-H]-

383.259174

199.5

[M+NH4]+

402.300273

215.1

[M+K]+

423.229608

196.6

[M+H-H2O]+

367.263710

195.2

[M+HCOO]-

429.264651

208.8

[M+CH3COO]-

443.280301

217.2

[M+Na-2H]-

405.241116

193.9

[M]+

384.26590142

197.0

[M]-

384.26699858

197.0

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

Persicachrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe