15-cis-1,2-dihydroneurosporene (C40H60)

Structural Information

Molecular Formula

SMILES

CC(C)CCC/C(=C/CC/C(=C/C=C/C(=C/C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)/C)/C)/C

InChI

InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

NHKJSVKSSGKUCH-DBWJSHEJSA-N

Compound name

(6E,8E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene

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]+	541.476776	236.8
[M+Na]+	563.458718	252.3
[M-H]-	539.462224	233.6
[M+NH4]+	558.503323	248.4
[M+K]+	579.432658	254.4
[M+H-H2O]+	523.466760	240.4
[M+HCOO]-	585.467701	234.8
[M+CH3COO]-	599.483351	257.5
[M+Na-2H]-	561.444166	229.8
[M]+	540.46895142	236.2
[M]-	540.47004858	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.476776

236.8

[M+Na]+

563.458718

252.3

[M-H]-

539.462224

233.6

[M+NH4]+

558.503323

248.4

[M+K]+

579.432658

254.4

[M+H-H2O]+

523.466760

240.4

[M+HCOO]-

585.467701

234.8

[M+CH3COO]-

599.483351

257.5

[M+Na-2H]-

561.444166

229.8

[M]+

540.46895142

236.2

[M]-

540.47004858

236.2

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

15-cis-1,2-dihydroneurosporene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe