PubChemLite - 106611-74-9 (C51H76O2)

Structural Information

Molecular Formula

SMILES

CC1=CCCC(C1CC/C(=C/CC/C(=C/CC/C(=C/CCC(C)CCCC(C)CCC/C(=C/CC2=C(C(=O)C3=CC=CC=C3C2=O)C)/C)/C)/C)/C)(C)C

InChI

InChI=1S/C51H76O2/c1-37(19-13-20-38(2)22-15-24-40(4)26-17-28-42(6)33-35-48-43(7)29-18-36-51(48,9)10)21-14-23-39(3)25-16-27-41(5)32-34-45-44(8)49(52)46-30-11-12-31-47(46)50(45)53/h11-12,20,24,28-32,37,39,48H,13-19,21-23,25-27,33-36H2,1-10H3/b38-20+,40-24+,41-32+,42-28+

InChIKey

RKVQPMQTSZXYJY-KPKAJMCVSA-N

Compound name

2-[(2E,14E,18E,22E)-3,7,11,15,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-2,14,18,22-tetraenyl]-3-methylnaphthalene-1,4-dione

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]+	721.59181	290.0
[M+Na]+	743.57375	285.0
[M-H]-	719.57725	291.1
[M+NH4]+	738.61835	290.2
[M+K]+	759.54769	275.2
[M+H-H2O]+	703.58179	279.7
[M+HCOO]-	765.58273	292.1
[M+CH3COO]-	779.59838	296.0
[M+Na-2H]-	741.55920	270.1
[M]+	720.58398	293.0
[M]-	720.58508	293.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.59181

290.0

[M+Na]+

743.57375

285.0

[M-H]-

719.57725

291.1

[M+NH4]+

738.61835

290.2

[M+K]+

759.54769

275.2

[M+H-H2O]+

703.58179

279.7

[M+HCOO]-

765.58273

292.1

[M+CH3COO]-

779.59838

296.0

[M+Na-2H]-

741.55920

270.1

[M]+

720.58398

293.0

[M]-

720.58508

293.0

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

106611-74-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe