PubChemLite - Dihydroxyneurosporene/ oh-chloroxanthin (C40H62O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/CCCC(C)(C)O

InChI

InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

YBUVIHJIZVAODP-ZDVIUYNHSA-N

Compound name

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

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]+	575.48228	232.3
[M+Na]+	597.46422	242.7
[M-H]-	573.46772	230.9
[M+NH4]+	592.50882	240.4
[M+K]+	613.43816	247.0
[M+H-H2O]+	557.47226	229.3
[M+HCOO]-	619.47320	232.8
[M+CH3COO]-	633.48885	256.6
[M+Na-2H]-	595.44967	222.5
[M]+	574.47445	232.3
[M]-	574.47555	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.48228

232.3

[M+Na]+

597.46422

242.7

[M-H]-

573.46772

230.9

[M+NH4]+

592.50882

240.4

[M+K]+

613.43816

247.0

[M+H-H2O]+

557.47226

229.3

[M+HCOO]-

619.47320

232.8

[M+CH3COO]-

633.48885

256.6

[M+Na-2H]-

595.44967

222.5

[M]+

574.47445

232.3

[M]-

574.47555

232.3

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

Dihydroxyneurosporene/ oh-chloroxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe