PubChemLite - Eschscholtzxanthin (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC\1=C[C@H](CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(C[C@@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O

InChI

InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1

InChIKey

DHHWDJUUTBWANN-WUEUEEBUSA-N

Compound name

(1S,4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-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]+	567.41963	238.0
[M+Na]+	589.40157	238.7
[M-H]-	565.40507	238.6
[M+NH4]+	584.44617	245.7
[M+K]+	605.37551	227.2
[M+H-H2O]+	549.40961	232.7
[M+HCOO]-	611.41055	243.4
[M+CH3COO]-	625.42620	255.8
[M+Na-2H]-	587.38702	223.6
[M]+	566.41180	232.9
[M]-	566.41290	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

238.0

[M+Na]+

589.40157

238.7

[M-H]-

565.40507

238.6

[M+NH4]+

584.44617

245.7

[M+K]+

605.37551

227.2

[M+H-H2O]+

549.40961

232.7

[M+HCOO]-

611.41055

243.4

[M+CH3COO]-

625.42620

255.8

[M+Na-2H]-

587.38702

223.6

[M]+

566.41180

232.9

[M]-

566.41290

232.9

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

Eschscholtzxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe