CID 10507805

Salmoxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
CC1=C[C@H](CC([C@@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)O)(C)C)O
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1
InChIKey
SVQBXFMDOMCWNO-ANLGSCMUSA-N
Compound name
(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

81
Patents

600.41785 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 232.5
[M+Na]+ 623.40707 235.6
[M-H]- 599.41057 234.0
[M+NH4]+ 618.45167 239.1
[M+K]+ 639.38101 230.4
[M+H-H2O]+ 583.41511 232.2
[M+HCOO]- 645.41605 232.8
[M+CH3COO]- 659.43170 256.9
[M+Na-2H]- 621.39252 226.3
[M]+ 600.41730 235.1
[M]- 600.41840 235.1
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

patents stripe