CID 11563469

Cyclopyrroxanthin

Structural Information

Molecular Formula
C39H48O6
SMILES
CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)/C=C/[C@@]34[C@](C[C@@H](O3)CC4(C)C)(C)O)/C
InChI
InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t32-,33+,38-,39-/m1/s1
InChIKey
GRBTZPLUNSWVPO-YOZNXODWSA-N
Compound name
[(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3451 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35238 245.3
[M+Na]+ 635.33432 254.6
[M-H]- 611.33782 250.6
[M+NH4]+ 630.37892 258.1
[M+K]+ 651.30826 241.0
[M+H-H2O]+ 595.34236 238.7
[M+HCOO]- 657.34330 248.3
[M+CH3COO]- 671.35895 258.8
[M+Na-2H]- 633.31977 235.5
[M]+ 612.34455 243.5
[M]- 612.34565 243.5
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.