CID 3035064

3-dimethylaminoacetyl strophanthidin

Structural Information

Molecular Formula
C27H39NO7
SMILES
C[C@]12CC[C@H]3[C@H](C1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CN(C)C)C=O)O
InChI
InChI=1S/C27H39NO7/c1-24-8-5-20-21(27(24,33)11-7-19(24)17-12-22(30)34-15-17)6-10-26(32)13-18(4-9-25(20,26)16-29)35-23(31)14-28(2)3/h12,16,18-21,32-33H,4-11,13-15H2,1-3H3/t18-,19+,20-,21+,24+,25-,26-,27?/m0/s1
InChIKey
PRAYBZARQMSRQG-ASOFOFSQSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.27264 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.27992 212.3
[M+Na]+ 512.26186 215.0
[M+NH4]+ 507.30646 222.6
[M+K]+ 528.23580 208.3
[M-H]- 488.26536 213.8
[M+Na-2H]- 510.24731 213.3
[M]+ 489.27209 213.0
[M]- 489.27319 213.0
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

No patent data available for this compound.