PubChemLite - Capsanthin-3,6-epoxide (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C(=O)C3(CC(CC3(C)C)O)C

InChI

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

InChIKey

TWTPPPZIWNGQCQ-SPHDKFQHSA-N

Compound name

(2E,4E,6E,8Z,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-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]+	601.42513	243.5
[M+Na]+	623.40707	242.7
[M+NH4]+	618.45167	250.0
[M+K]+	639.38101	234.5
[M-H]-	599.41057	239.6
[M+Na-2H]-	621.39252	241.8
[M]+	600.41730	242.0
[M]-	600.41840	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

243.5

[M+Na]+

623.40707

242.7

[M+NH4]+

618.45167

250.0

[M+K]+

639.38101

234.5

[M-H]-

599.41057

239.6

[M+Na-2H]-

621.39252

241.8

[M]+

600.41730

242.0

[M]-

600.41840

242.0

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

Capsanthin-3,6-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe