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 251.9
[M+Na]+ 629.36602 249.4
[M-H]- 605.36952 249.5
[M+NH4]+ 624.41062 225.0
[M+K]+ 645.33996 247.9
[M+H-H2O]+ 589.37406 244.4
[M+HCOO]- 651.37500 234.8
[M+CH3COO]- 665.39065 259.4
[M+Na-2H]- 627.35147 238.6
[M]+ 606.37625 253.5
[M]- 606.37735 253.5
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.