CID 134816186

Asperphenalenone d

Structural Information

Molecular Formula
C37H50O10
SMILES
CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CCC4C(CCC(O4)C(C)(C)O)C(OC)OC)O)O)C)O)O
InChI
InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3/b19-10+,20-16+/t23?,25?,26?,37-/m0/s1
InChIKey
ICCUZOIZSOBWFZ-DZSQDTLYSA-N
Compound name
(2S)-2-[(2E,6E)-9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3404 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.34768 258.5
[M+Na]+ 677.32962 258.7
[M-H]- 653.33312 257.8
[M+NH4]+ 672.37422 258.5
[M+K]+ 693.30356 258.5
[M+H-H2O]+ 637.33766 251.4
[M+HCOO]- 699.33860 255.4
[M+CH3COO]- 713.35425 274.0
[M+Na-2H]- 675.31507 250.6
[M]+ 654.33985 263.4
[M]- 654.34095 263.4
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.