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
2
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]+ 569.43532 227.2
[M+Na]+ 591.41726 228.2
[M-H]- 567.42076 232.3
[M+NH4]+ 586.46186 231.3
[M+K]+ 607.39120 231.0
[M+H-H2O]+ 551.42530 225.7
[M+HCOO]- 613.42624 225.3
[M+CH3COO]- 627.44189 255.1
[M+Na-2H]- 589.40271 222.9
[M]+ 568.42749 232.8
[M]- 568.42859 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.