CID 102150983

Latoxanthin

Structural Information

Molecular Formula
C40H58O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@@]3([C@](C[C@H](CC3(C)C)O)(C)O)O
InChI
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1
InChIKey
IHFACKVTKFGBBA-UVAHLJQVSA-N
Compound name
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-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-trimethylcyclohexane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

618.4284 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 234.6
[M+Na]+ 641.41762 239.4
[M+NH4]+ 636.46222 243.2
[M+K]+ 657.39156 226.8
[M-H]- 617.42112 240.2
[M+Na-2H]- 639.40307 240.2
[M]+ 618.42785 238.4
[M]- 618.42895 238.4
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

patents stripe