CID 135454124

Pycnidione

Structural Information

Molecular Formula
C33H40O7
SMILES
CC1=C2C[C@@H]3C[C@@H]([C@]4([C@@H](CC5=C(C=C(C(=O)C=C5O4)O)C)CC(/C=C/C[C@]3(OC2=CC(=O)C(=C1)O)C)(C)C)C)O
InChI
InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7+/t20-,21+,30+,32-,33-/m1/s1
InChIKey
BWTQHPFSWXJOGP-BGTYSOBZSA-N
Compound name
(1R,3S,4R,14R,17E,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

56
Patents

548.2774 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.28468 228.9
[M+Na]+ 571.26662 239.0
[M-H]- 547.27012 235.0
[M+NH4]+ 566.31122 236.8
[M+K]+ 587.24056 239.0
[M+H-H2O]+ 531.27466 227.4
[M+HCOO]- 593.27560 232.8
[M+CH3COO]- 607.29125 233.9
[M+Na-2H]- 569.25207 228.2
[M]+ 548.27685 225.9
[M]- 548.27795 225.9
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

patents stripe