CID 11966451

Halocynthiaxanthin

Structural Information

Molecular Formula
C40H54O4
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(=O)C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1
InChIKey
CNOIXMULOQWVGR-ABUIXNMTSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

110
Patents

598.4022 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.40948 235.3
[M+Na]+ 621.39142 246.1
[M-H]- 597.39492 239.0
[M+NH4]+ 616.43602 241.9
[M+K]+ 637.36536 233.4
[M+H-H2O]+ 581.39946 230.9
[M+HCOO]- 643.40040 235.1
[M+CH3COO]- 657.41605 258.9
[M+Na-2H]- 619.37687 228.2
[M]+ 598.40165 234.7
[M]- 598.40275 234.7
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