CID 20158

Acetyl cinobufotalin

Structural Information

Molecular Formula
C28H36O8
SMILES
CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@H]([C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)OC(=O)C)C6=COC(=O)C=C6)C)C
InChI
InChI=1S/C28H36O8/c1-15(29)34-18-7-10-25(3)19-8-11-26(4)22(17-5-6-21(31)33-14-17)23(35-16(2)30)24-28(26,36-24)20(19)9-12-27(25,32)13-18/h5-6,14,18-20,22-24,32H,7-13H2,1-4H3/t18-,19?,20?,22-,23+,24+,25+,26+,27-,28+/m0/s1
InChIKey
OASAOOVBBYOWMZ-PPGSBRBXSA-N
Compound name
[(2S,4R,5R,6R,7R,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

500.24103 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24831 214.6
[M+Na]+ 523.23025 224.8
[M+NH4]+ 518.27485 226.6
[M+K]+ 539.20419 216.5
[M-H]- 499.23375 226.5
[M+Na-2H]- 521.21570 219.8
[M]+ 500.24048 221.2
[M]- 500.24158 221.2
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