Cryptoxanthin epoxide (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C

InChI

InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

InChIKey

CMOLUFWHADIFGS-JEFJXCMXSA-N

Compound name

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-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]+	569.435316	231.8
[M+Na]+	591.417258	234.1
[M-H]-	567.420764	235.4
[M+NH4]+	586.461863	238.7
[M+K]+	607.391198	227.8
[M+H-H2O]+	551.425300	228.5
[M+HCOO]-	613.426241	235.0
[M+CH3COO]-	627.441891	256.0
[M+Na-2H]-	589.402706	224.1
[M]+	568.42749142	233.2
[M]-	568.42858858	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.435316

231.8

[M+Na]+

591.417258

234.1

[M-H]-

567.420764

235.4

[M+NH4]+

586.461863

238.7

[M+K]+

607.391198

227.8

[M+H-H2O]+

551.425300

228.5

[M+HCOO]-

613.426241

235.0

[M+CH3COO]-

627.441891

256.0

[M+Na-2H]-

589.402706

224.1

[M]+

568.42749142

233.2

[M]-

568.42858858

233.2

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

Cryptoxanthin epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe