CID 16061219

4-ketoalloxanthin

Structural Information

Molecular Formula
C40H50O3
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#CC2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H50O3/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/h11-20,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
InChIKey
MMOXINAUTUSUTD-RREWOKSTSA-N
Compound name
(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.376 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38328 235.5
[M+Na]+ 601.36522 243.5
[M-H]- 577.36872 236.9
[M+NH4]+ 596.40982 240.8
[M+K]+ 617.33916 230.0
[M+H-H2O]+ 561.37326 223.1
[M+HCOO]- 623.37420 234.0
[M+CH3COO]- 637.38985 256.3
[M+Na-2H]- 599.35067 222.8
[M]+ 578.37545 225.0
[M]- 578.37655 225.0
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

No patent data available for this compound.