PubChemLite - Crocoxanthin (C40H54O)

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#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

InChIKey

UNJKJDIRJWIHLL-BQLQDKTLSA-N

Compound name

(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

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]+	551.42478	240.6
[M+Na]+	573.40672	244.9
[M-H]-	549.41022	241.5
[M+NH4]+	568.45132	248.6
[M+K]+	589.38066	230.5
[M+H-H2O]+	533.41476	229.2
[M+HCOO]-	595.41570	243.3
[M+CH3COO]-	609.43135	254.6
[M+Na-2H]-	571.39217	226.8
[M]+	550.41695	231.2
[M]-	550.41805	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

240.6

[M+Na]+

573.40672

244.9

[M-H]-

549.41022

241.5

[M+NH4]+

568.45132

248.6

[M+K]+

589.38066

230.5

[M+H-H2O]+

533.41476

229.2

[M+HCOO]-

595.41570

243.3

[M+CH3COO]-

609.43135

254.6

[M+Na-2H]-

571.39217

226.8

[M]+

550.41695

231.2

[M]-

550.41805

231.2

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

Crocoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe