PubChemLite - Cryptoxanthin diepoxide (C40H56O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CCCC3(O4)C)(C)C

InChI

InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+

InChIKey

ONQKWANDXQNLEJ-CGYYJCQDSA-N

Compound name

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-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]+	585.43028	227.9
[M+Na]+	607.41222	229.2
[M-H]-	583.41572	232.1
[M+NH4]+	602.45682	231.2
[M+K]+	623.38616	231.6
[M+H-H2O]+	567.42026	227.6
[M+HCOO]-	629.42120	224.8
[M+CH3COO]-	643.43685	256.1
[M+Na-2H]-	605.39767	223.6
[M]+	584.42245	234.0
[M]-	584.42355	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

227.9

[M+Na]+

607.41222

229.2

[M-H]-

583.41572

232.1

[M+NH4]+

602.45682

231.2

[M+K]+

623.38616

231.6

[M+H-H2O]+

567.42026

227.6

[M+HCOO]-

629.42120

224.8

[M+CH3COO]-

643.43685

256.1

[M+Na-2H]-

605.39767

223.6

[M]+

584.42245

234.0

[M]-

584.42355

234.0

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

Cryptoxanthin diepoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe