CID 171118724

(5r,6s,5'r)-sapotexanthin 5,6-epoxide

Structural Information

Molecular Formula
C40H56O2
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(CCCC2(C)C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(CCCC3(C)C)C
InChI
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-24-35(41)38(9)28-15-26-36(38,5)6)17-11-12-18-32(2)20-14-22-34(4)25-30-40-37(7,8)27-16-29-39(40,10)42-40/h11-14,17-25,30H,15-16,26-29H2,1-10H3/b12-11+,19-13+,20-14+,24-23+,30-25+,31-17+,32-18+,33-21+,34-22+/t38-,39+,40-/m0/s1
InChIKey
YYTSETXZSCJYBQ-HSJOFTLASA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]-19-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 230.8
[M+Na]+ 591.41726 232.7
[M-H]- 567.42076 235.3
[M+NH4]+ 586.46186 241.2
[M+K]+ 607.39120 227.2
[M+H-H2O]+ 551.42530 229.7
[M+HCOO]- 613.42624 234.9
[M+CH3COO]- 627.44189 254.8
[M+Na-2H]- 589.40271 222.9
[M]+ 568.42749 233.1
[M]- 568.42859 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.