PubChemLite - Neurosporaxanthin (C35H46O2)

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)O)/C)/C

InChI

InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+

InChIKey

UGJYMKZYSUMAKJ-ZGMBEONKSA-N

Compound name

(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-decaenoic acid

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]+	499.35708	226.6
[M+Na]+	521.33902	226.1
[M-H]-	497.34252	225.2
[M+NH4]+	516.38362	225.7
[M+K]+	537.31296	215.6
[M+H-H2O]+	481.34706	220.9
[M+HCOO]-	543.34800	225.3
[M+CH3COO]-	557.36365	242.6
[M+Na-2H]-	519.32447	212.9
[M]+	498.34925	223.2
[M]-	498.35035	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.35708

226.6

[M+Na]+

521.33902

226.1

[M-H]-

497.34252

225.2

[M+NH4]+

516.38362

225.7

[M+K]+

537.31296

215.6

[M+H-H2O]+

481.34706

220.9

[M+HCOO]-

543.34800

225.3

[M+CH3COO]-

557.36365

242.6

[M+Na-2H]-

519.32447

212.9

[M]+

498.34925

223.2

[M]-

498.35035

223.2

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

Neurosporaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe