Plastochromanol 8 (C53H82O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2CCC(OC2=C1C)(C)CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33-,47-35-

InChIKey

PTMZTTPJFDLIOR-HUZRKMAISA-N

Compound name

2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaenyl]-3,4-dihydrochromen-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]+	751.638776	268.7
[M+Na]+	773.620718	283.2
[M-H]-	749.624224	265.3
[M+NH4]+	768.665323	280.8
[M+K]+	789.594658	287.4
[M+H-H2O]+	733.628760	274.6
[M+HCOO]-	795.629701	272.5
[M+CH3COO]-	809.645351	298.4
[M+Na-2H]-	771.606166	257.5
[M]+	750.63095142	268.6
[M]-	750.63204858	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.638776

268.7

[M+Na]+

773.620718

283.2

[M-H]-

749.624224

265.3

[M+NH4]+

768.665323

280.8

[M+K]+

789.594658

287.4

[M+H-H2O]+

733.628760

274.6

[M+HCOO]-

795.629701

272.5

[M+CH3COO]-

809.645351

298.4

[M+Na-2H]-

771.606166

257.5

[M]+

750.63095142

268.6

[M]-

750.63204858

268.6

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

Plastochromanol 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe