CID 174647

Meliatoxin b1

Structural Information

Molecular Formula
C35H46O12
SMILES
CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C
InChI
InChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-34(7)23-12-24(40)33(6)22-11-20(38)25(19-9-10-43-14-19)32(22,5)13-21(39)27(33)35(23,15-44-31)28(41)26(45-17(3)36)29(34)46-18(4)37/h9-10,14,16,22-29,31,40-41H,8,11-13,15H2,1-7H3
InChIKey
PGTAYRVRANEPEM-UHFFFAOYSA-N
Compound name
[19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 238.0
[M+Na]+ 681.28817 239.6
[M+NH4]+ 676.33277 244.3
[M+K]+ 697.26211 245.4
[M-H]- 657.29167 238.0
[M+Na-2H]- 679.27362 252.4
[M]+ 658.29840 238.1
[M]- 658.29950 238.1
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.