CID 14408315

4-keto-4'-hydroxyalloxanthin

Structural Information

Molecular Formula
C40H50O4
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#CC2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H50O4/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/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1
InChIKey
LXUQYKJMQWQSFH-XZLXBTOFSA-N
Compound name
(6S)-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.3709 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.37818 237.6
[M+Na]+ 617.36012 245.5
[M-H]- 593.36362 238.4
[M+NH4]+ 612.40472 242.1
[M+K]+ 633.33406 232.8
[M+H-H2O]+ 577.36816 225.8
[M+HCOO]- 639.36910 235.3
[M+CH3COO]- 653.38475 257.2
[M+Na-2H]- 615.34557 224.4
[M]+ 594.37035 227.2
[M]- 594.37145 227.2
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.