CID 16061299

7,8-didehydrodeepoxysalmoxanthin/ gobiusxanthin

Structural Information

Molecular Formula
C40H54O3
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=C/[C@@]2(C(=C[C@H](CC2(C)C)O)C)O)/C)/C
InChI
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-20,23-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36-,40+/m1/s1
InChIKey
HBQMPUHSZHRZGF-SYVHPFSVSA-N
Compound name
(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.4073 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 244.6
[M+Na]+ 605.39652 249.8
[M-H]- 581.40002 243.9
[M+NH4]+ 600.44112 252.3
[M+K]+ 621.37046 236.1
[M+H-H2O]+ 565.40456 235.5
[M+HCOO]- 627.40550 245.0
[M+CH3COO]- 641.42115 255.1
[M+Na-2H]- 603.38197 231.6
[M]+ 582.40675 235.8
[M]- 582.40785 235.8
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.