CID 19941

Acetylmarinobufagin

Structural Information

Molecular Formula
C26H34O6
SMILES
CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](C[C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)C6=COC(=O)C=C6)C)C
InChI
InChI=1S/C26H34O6/c1-15(27)31-17-6-9-23(2)18-7-10-24(3)20(16-4-5-22(28)30-14-16)12-21-26(24,32-21)19(18)8-11-25(23,29)13-17/h4-5,14,17-21,29H,6-13H2,1-3H3/t17-,18?,19?,20+,21+,23+,24+,25-,26+/m0/s1
InChIKey
SMEFDRPJDZWFRJ-BEUCWVFZSA-N
Compound name
[(2S,4R,6R,7R,11R,14S,16S)-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

0
Patents

442.23553 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24281 200.7
[M+Na]+ 465.22475 208.1
[M-H]- 441.22825 209.6
[M+NH4]+ 460.26935 214.2
[M+K]+ 481.19869 208.2
[M+H-H2O]+ 425.23279 194.3
[M+HCOO]- 487.23373 203.6
[M+CH3COO]- 501.24938 208.3
[M+Na-2H]- 463.21020 202.9
[M]+ 442.23498 203.5
[M]- 442.23608 203.5
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.