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 239.3
[M+Na]+ 681.28817 241.2
[M-H]- 657.29167 244.8
[M+NH4]+ 676.33277 249.7
[M+K]+ 697.26211 243.8
[M+H-H2O]+ 641.29621 237.3
[M+HCOO]- 703.29715 235.5
[M+CH3COO]- 717.31280 272.6
[M+Na-2H]- 679.27362 263.0
[M]+ 658.29840 255.3
[M]- 658.29950 255.3
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.