CID 11215944

Lutein diacetate

Structural Information

Molecular Formula
C44H60O4
SMILES
CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)C)C)/C)/C
InChI
InChI=1S/C44H60O4/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(47-37(7)45)29-43(41,9)10)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(48-38(8)46)30-44(42,11)12/h13-27,39-41H,28-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t39-,40+,41-/m0/s1
InChIKey
USJBGSPHUDEYGM-ZBUGBIPZSA-N
Compound name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-acetyloxy-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-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

652.44916 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.45644 253.2
[M+Na]+ 675.43838 252.7
[M-H]- 651.44188 251.0
[M+NH4]+ 670.48298 263.5
[M+K]+ 691.41232 244.2
[M+H-H2O]+ 635.44642 247.5
[M+HCOO]- 697.44736 262.1
[M+CH3COO]- 711.46301 275.5
[M+Na-2H]- 673.42383 236.9
[M]+ 652.44861 248.5
[M]- 652.44971 248.5
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

patents stripe