CID 172407869

Verapyrone b

Structural Information

Molecular Formula
C34H54O9
SMILES
CCCCCCC(C)C/C(=C\C(C)/C=C(\C)/C=C/C(C(C)(C)C1=CC(=C(C(=O)O1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)/C
InChI
InChI=1S/C34H54O9/c1-8-9-10-11-12-20(2)15-22(4)17-23(5)16-21(3)13-14-26(37)34(6,7)27-18-24(36)28(33(41)43-27)32-31(40)30(39)29(38)25(19-35)42-32/h13-14,16-18,20,23,25-26,29-32,35-40H,8-12,15,19H2,1-7H3/b14-13+,21-16+,22-17-/t20?,23?,25-,26?,29+,30+,31-,32+/m1/s1
InChIKey
WVNKNKDPMFTHSE-BXOOFMHISA-N
Compound name
4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3768 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.38408 249.5
[M+Na]+ 629.36602 240.1
[M+NH4]+ 624.41062 236.6
[M+K]+ 645.33996 236.5
[M-H]- 605.36952 236.2
[M+Na-2H]- 627.35147 241.8
[M]+ 606.37625 237.7
[M]- 606.37735 237.7
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.