CID 174648

Meliatoxin a2

Structural Information

Molecular Formula
C34H44O12
SMILES
CC(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/C34H44O12/c1-15(2)28(40)45-29-31(6)21-11-22(38)32(7)25(33(21,14-42-29)26(39)24(43-16(3)35)27(31)44-17(4)36)20(37)12-30(5)19(18-8-9-41-13-18)10-23-34(30,32)46-23/h8-9,13,15,19,21-27,29,38-39H,10-12,14H2,1-7H3
InChIKey
RYOHUDAYJZTZOF-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-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

644.28326 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.29054 232.7
[M+Na]+ 667.27248 238.4
[M+NH4]+ 662.31708 242.6
[M+K]+ 683.24642 246.9
[M-H]- 643.27598 242.9
[M+Na-2H]- 665.25793 252.1
[M]+ 644.28271 238.0
[M]- 644.28381 238.0
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