PubChemLite - Deinoxanthin (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C([C@@H](CC1=O)O)(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=C/CC(C)(C)O)/C)/C

InChI

InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1

InChIKey

GJFBHWJTMDTLNX-UWCSZFODSA-N

Compound name

(5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

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]+	583.41458	231.2
[M+Na]+	605.39652	243.5
[M-H]-	581.40002	231.7
[M+NH4]+	600.44112	239.3
[M+K]+	621.37046	243.6
[M+H-H2O]+	565.40456	230.5
[M+HCOO]-	627.40550	240.7
[M+CH3COO]-	641.42115	257.5
[M+Na-2H]-	603.38197	222.0
[M]+	582.40675	229.1
[M]-	582.40785	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41458

231.2

[M+Na]+

605.39652

243.5

[M-H]-

581.40002

231.7

[M+NH4]+

600.44112

239.3

[M+K]+

621.37046

243.6

[M+H-H2O]+

565.40456

230.5

[M+HCOO]-

627.40550

240.7

[M+CH3COO]-

641.42115

257.5

[M+Na-2H]-

603.38197

222.0

[M]+

582.40675

229.1

[M]-

582.40785

229.1

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

Deinoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe