PubChemLite - Celaxanthin (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)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/C=C(C)C)/C)/C

InChI

InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1

InChIKey

YYAZSYBBIFIQJT-COVUSDHRSA-N

Compound name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-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	239.4
[M+Na]+	573.40672	238.3
[M-H]-	549.41022	229.8
[M+NH4]+	568.45132	240.4
[M+K]+	589.38066	225.7
[M+H-H2O]+	533.41476	233.7
[M+HCOO]-	595.41570	239.4
[M+CH3COO]-	609.43135	254.4
[M+Na-2H]-	571.39217	222.9
[M]+	550.41695	229.3
[M]-	550.41805	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

239.4

[M+Na]+

573.40672

238.3

[M-H]-

549.41022

229.8

[M+NH4]+

568.45132

240.4

[M+K]+

589.38066

225.7

[M+H-H2O]+

533.41476

233.7

[M+HCOO]-

595.41570

239.4

[M+CH3COO]-

609.43135

254.4

[M+Na-2H]-

571.39217

222.9

[M]+

550.41695

229.3

[M]-

550.41805

229.3

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

Celaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe