CID 6440983

Alpha-doradexanthin

Structural Information

Molecular Formula
C40H54O3
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=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C)(C)C)O
InChI
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35+,37+/m1/s1
InChIKey
JKMGDISLOMKFOX-CHRGBVLDSA-N
Compound name
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-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]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

582.4073 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 238.7
[M+Na]+ 605.39652 240.0
[M-H]- 581.40002 239.5
[M+NH4]+ 600.44112 245.8
[M+K]+ 621.37046 229.5
[M+H-H2O]+ 565.40456 233.7
[M+HCOO]- 627.40550 244.3
[M+CH3COO]- 641.42115 259.9
[M+Na-2H]- 603.38197 224.2
[M]+ 582.40675 235.6
[M]- 582.40785 235.6
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