CID 16061297

1',2'-dihydro-1',2'-dihydroxy-4-ketotoruelene/ (4-ketophleixanthophyll)

Structural Information

Molecular Formula
C40H54O3
SMILES
CC1=C(C(CCC1=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(\C)/C=C/[C@@H](C(C)(C)O)O)/C)/C
InChI
InChI=1S/C40H54O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)37(41)28-29-39(36,7)8/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t38-/m0/s1
InChIKey
FPIZYJYTADQUJO-IQEAZOQRSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

582.4073 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 228.8
[M+Na]+ 605.39652 241.7
[M-H]- 581.40002 230.3
[M+NH4]+ 600.44112 238.3
[M+K]+ 621.37046 242.0
[M+H-H2O]+ 565.40456 228.9
[M+HCOO]- 627.40550 235.8
[M+CH3COO]- 641.42115 256.8
[M+Na-2H]- 603.38197 220.4
[M]+ 582.40675 226.9
[M]- 582.40785 226.9
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.