PubChemLite - Neurosporaxanthin methyl ester (C36H48O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C

InChI

InChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3/b11-10+,18-12+,19-13+,22-14+,26-25+,28-16+,29-17+,30-20+,31-21+,33-23+

InChIKey

CXZXVEIFQBEHTM-HHOXJLNZSA-N

Compound name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

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]+	513.37268	230.0
[M+Na]+	535.35462	229.6
[M-H]-	511.35812	229.8
[M+NH4]+	530.39922	234.0
[M+K]+	551.32856	219.7
[M+H-H2O]+	495.36266	223.9
[M+HCOO]-	557.36360	232.7
[M+CH3COO]-	571.37925	247.1
[M+Na-2H]-	533.34007	216.4
[M]+	512.36485	228.8
[M]-	512.36595	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.37268

230.0

[M+Na]+

535.35462

229.6

[M-H]-

511.35812

229.8

[M+NH4]+

530.39922

234.0

[M+K]+

551.32856

219.7

[M+H-H2O]+

495.36266

223.9

[M+HCOO]-

557.36360

232.7

[M+CH3COO]-

571.37925

247.1

[M+Na-2H]-

533.34007

216.4

[M]+

512.36485

228.8

[M]-

512.36595

228.8

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

Neurosporaxanthin methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe