PubChemLite - Crustaxanthin (C40H56O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(C(CC2(C)C)O)O)C)\C)\C)/C)/C

InChI

InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

InChIKey

BHCRLQHBUDRLQM-QISQUURKSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-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]+	601.42513	244.2
[M+Na]+	623.40707	245.0
[M-H]-	599.41057	242.6
[M+NH4]+	618.45167	249.5
[M+K]+	639.38101	234.8
[M+H-H2O]+	583.41511	240.1
[M+HCOO]-	645.41605	246.7
[M+CH3COO]-	659.43170	260.1
[M+Na-2H]-	621.39252	228.5
[M]+	600.41730	240.1
[M]-	600.41840	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

244.2

[M+Na]+

623.40707

245.0

[M-H]-

599.41057

242.6

[M+NH4]+

618.45167

249.5

[M+K]+

639.38101

234.8

[M+H-H2O]+

583.41511

240.1

[M+HCOO]-

645.41605

246.7

[M+CH3COO]-

659.43170

260.1

[M+Na-2H]-

621.39252

228.5

[M]+

600.41730

240.1

[M]-

600.41840

240.1

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

Crustaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe