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]+ 443.242806 200.7
[M+Na]+ 465.224748 208.1
[M-H]- 441.228254 209.6
[M+NH4]+ 460.269353 214.2
[M+K]+ 481.198688 208.2
[M+H-H2O]+ 425.232790 194.3
[M+HCOO]- 487.233731 203.6
[M+CH3COO]- 501.249381 208.3
[M+Na-2H]- 463.210196 202.9
[M]+ 442.23498142 203.5
[M]- 442.23607858 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.