CID 95223066

Asperphenalenone e

Structural Information

Molecular Formula
C35H46O9
SMILES
CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC[C@H](C(C)(C)O)O)\CO)O)O)C)O)O
InChI
InChI=1S/C35H46O9/c1-19(11-8-12-23(18-36)13-14-25(38)34(5,6)43)9-7-10-20(2)15-16-35(44)32(41)27-24(37)17-21(3)26-28(27)29(33(35)42)31(40)22(4)30(26)39/h9,12,15,17,25,36-40,43-44H,7-8,10-11,13-14,16,18H2,1-6H3/b19-9+,20-15+,23-12-/t25-,35+/m1/s1
InChIKey
YKKQCMZRKKBHMY-KVHDNOMISA-N
Compound name
(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

610.3142 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32148 248.6
[M+Na]+ 633.30342 249.3
[M-H]- 609.30692 241.9
[M+NH4]+ 628.34802 250.7
[M+K]+ 649.27736 245.6
[M+H-H2O]+ 593.31146 243.8
[M+HCOO]- 655.31240 246.4
[M+CH3COO]- 669.32805 260.5
[M+Na-2H]- 631.28887 240.0
[M]+ 610.31365 251.8
[M]- 610.31475 251.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.