CID 23258401

Karpoxanthin

Structural Information

Molecular Formula
C40H58O4
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]2([C@](C[C@H](CC2(C)C)O)(C)O)O)/C)/C
InChI
InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
InChIKey
DJOWTWWHMWQATC-SZYTUFQFSA-N
Compound name
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-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
2
Annotation Hits

0
References

30
Patents

602.43353 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.44081 239.1
[M+Na]+ 625.42275 239.7
[M-H]- 601.42625 237.0
[M+NH4]+ 620.46735 247.9
[M+K]+ 641.39669 230.5
[M+H-H2O]+ 585.43079 237.3
[M+HCOO]- 647.43173 240.4
[M+CH3COO]- 661.44738 256.5
[M+Na-2H]- 623.40820 227.5
[M]+ 602.43298 234.3
[M]- 602.43408 234.3
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.