PubChemLite - Neurosporene (C40H58)

Structural Information

Molecular Formula

SMILES

CC(=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)C

InChI

InChI=1S/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

ATCICVFRSJQYDV-XILUKMICSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

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]+	539.46114	237.0
[M+Na]+	561.44308	243.0
[M+NH4]+	556.48768	239.5
[M+K]+	577.41702	241.4
[M-H]-	537.44658	232.1
[M+Na-2H]-	559.42853	240.7
[M]+	538.45331	236.6
[M]-	538.45441	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.46114

237.0

[M+Na]+

561.44308

243.0

[M+NH4]+

556.48768

239.5

[M+K]+

577.41702

241.4

[M-H]-

537.44658

232.1

[M+Na-2H]-

559.42853

240.7

[M]+

538.45331

236.6

[M]-

538.45441

236.6

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

Neurosporene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe