PubChemLite - Anhydroamarouciaxanthin b (C40H50O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)C#C/C(=C\C=C\C(=C/C=C\C=C(\C)/C=C/C=C(/C)\C(=O)/C=C/2\C(=CC(=O)CC2(C)C)C)\C)/C

InChI

InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+

InChIKey

VLTTXUMXZICUTM-PTOXRNNBSA-N

Compound name

(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-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]+	579.38328	234.5
[M+Na]+	601.36522	241.0
[M+NH4]+	596.40982	234.8
[M+K]+	617.33916	227.8
[M-H]-	577.36872	225.7
[M+Na-2H]-	599.35067	231.9
[M]+	578.37545	231.8
[M]-	578.37655	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.38328

234.5

[M+Na]+

601.36522

241.0

[M+NH4]+

596.40982

234.8

[M+K]+

617.33916

227.8

[M-H]-

577.36872

225.7

[M+Na-2H]-

599.35067

231.9

[M]+

578.37545

231.8

[M]-

578.37655

231.8

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

Anhydroamarouciaxanthin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe