CID 14408313

4-keto-4'-hydroxydiatoxanthin

Structural Information

Molecular Formula
C40H52O4
SMILES
CC1=C(C(C[C@@H]([C@H]1O)O)(C)C)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
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,38-/m0/s1
InChIKey
OZTXZZFLUCKUIZ-PHJJZUTBSA-N
Compound name
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.38654 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 245.4
[M+Na]+ 619.37576 250.8
[M-H]- 595.37926 244.8
[M+NH4]+ 614.42036 250.9
[M+K]+ 635.34970 238.0
[M+H-H2O]+ 579.38380 235.8
[M+HCOO]- 641.38474 246.0
[M+CH3COO]- 655.40039 259.6
[M+Na-2H]- 617.36121 230.3
[M]+ 596.38599 237.3
[M]- 596.38709 237.3
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.