CID 157022

Meliatoxin a1

Structural Information

Molecular Formula
C35H46O12
SMILES
CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C
InChI
InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-23(39)33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-24-35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3
InChIKey
PRAMYZIXNOZDQY-UHFFFAOYSA-N
Compound name
[20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

658.29895 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.30623 235.9
[M+Na]+ 681.28817 241.4
[M+NH4]+ 676.33277 245.6
[M+K]+ 697.26211 249.3
[M-H]- 657.29167 246.0
[M+Na-2H]- 679.27362 254.7
[M]+ 658.29840 241.2
[M]- 658.29950 241.2
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

patents stripe