CID 13963136

Beta-carotene-5,6,5'6'-diepoxide

Structural Information

Molecular Formula
C40H56O2
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(CCCC2(C)C)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(CCCC4(C)C)C)\C
InChI
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,40+/m1/s1
InChIKey
JMZDCQZKLCHTFI-HPLZOGFXSA-N
Compound name
(1S,6R)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,6R)-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]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.435316 227.2
[M+Na]+ 591.417258 228.2
[M-H]- 567.420764 232.3
[M+NH4]+ 586.461863 231.3
[M+K]+ 607.391198 231.0
[M+H-H2O]+ 551.425300 225.7
[M+HCOO]- 613.426241 225.3
[M+CH3COO]- 627.441891 255.1
[M+Na-2H]- 589.402706 222.9
[M]+ 568.42749142 232.8
[M]- 568.42858858 232.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.