5,6-epoxy-5,6-dihydro-b,e-carotene-3,3',6'-triol (C40H56O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(CC(C1(/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)O)(C)C)O

InChI

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

InChIKey

SVQBXFMDOMCWNO-IEYSKXRHSA-N

Compound name

1-[(1E,3Z,5E,7Z,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

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]+	601.425126	232.5
[M+Na]+	623.407068	235.6
[M-H]-	599.410574	234.0
[M+NH4]+	618.451673	239.1
[M+K]+	639.381008	230.4
[M+H-H2O]+	583.415110	232.2
[M+HCOO]-	645.416051	232.8
[M+CH3COO]-	659.431701	256.9
[M+Na-2H]-	621.392516	226.3
[M]+	600.41730142	235.1
[M]-	600.41839858	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.425126

232.5

[M+Na]+

623.407068

235.6

[M-H]-

599.410574

234.0

[M+NH4]+

618.451673

239.1

[M+K]+

639.381008

230.4

[M+H-H2O]+

583.415110

232.2

[M+HCOO]-

645.416051

232.8

[M+CH3COO]-

659.431701

256.9

[M+Na-2H]-

621.392516

226.3

[M]+

600.41730142

235.1

[M]-

600.41839858

235.1

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

5,6-epoxy-5,6-dihydro-b,e-carotene-3,3',6'-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe