PubChemLite - 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]+	541.47678	236.8
[M+Na]+	563.45872	252.3
[M-H]-	539.46222	233.6
[M+NH4]+	558.50332	248.4
[M+K]+	579.43266	254.4
[M+H-H2O]+	523.46676	240.4
[M+HCOO]-	585.46770	234.8
[M+CH3COO]-	599.48335	257.5
[M+Na-2H]-	561.44417	229.8
[M]+	540.46895	236.2
[M]-	540.47005	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.47678

236.8

[M+Na]+

563.45872

252.3

[M-H]-

539.46222

233.6

[M+NH4]+

558.50332

248.4

[M+K]+

579.43266

254.4

[M+H-H2O]+

523.46676

240.4

[M+HCOO]-

585.46770

234.8

[M+CH3COO]-

599.48335

257.5

[M+Na-2H]-

561.44417

229.8

[M]+

540.46895

236.2

[M]-

540.47005

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