CID 5281242

Lactucaxanthin

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(C[C@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1
InChIKey
BIPAHAFBQLWRMC-SUOWZELTSA-N
Compound name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

130
Patents

568.42804 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 239.8
[M+Na]+ 591.41726 240.1
[M-H]- 567.42076 240.3
[M+NH4]+ 586.46186 247.4
[M+K]+ 607.39120 229.2
[M+H-H2O]+ 551.42530 234.4
[M+HCOO]- 613.42624 245.0
[M+CH3COO]- 627.44189 257.0
[M+Na-2H]- 589.40271 225.3
[M]+ 568.42749 235.5
[M]- 568.42859 235.5
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