CID 171121236

Telocinobufagin-3-(14-hydroxymyristate)

Structural Information

Molecular Formula
C38H60O7
SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCCCCCCCCO
InChI
InChI=1S/C38H60O7/c1-35-21-17-29(45-34(41)14-12-10-8-6-4-3-5-7-9-11-13-25-39)26-37(35,42)23-19-32-31(35)18-22-36(2)30(20-24-38(32,36)43)28-15-16-33(40)44-27-28/h15-16,27,29-32,39,42-43H,3-14,17-26H2,1-2H3/t29-,30+,31-,32+,35+,36+,37-,38-/m0/s1
InChIKey
WEQYYVGDLJAMOM-WIMOYAIESA-N
Compound name
[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.4339 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.44118 255.9
[M+Na]+ 651.42312 254.7
[M-H]- 627.42662 256.7
[M+NH4]+ 646.46772 265.6
[M+K]+ 667.39706 249.8
[M+H-H2O]+ 611.43116 247.1
[M+HCOO]- 673.43210 254.3
[M+CH3COO]- 687.44775 259.6
[M+Na-2H]- 649.40857 251.4
[M]+ 628.43335 255.3
[M]- 628.43445 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.