CID 45933

3-diethylaminoacetyl strophantidin

Structural Information

Molecular Formula
C29H43NO7
SMILES
CCN(CC)CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C29H43NO7/c1-4-30(5-2)16-25(33)37-20-6-11-27(18-31)22-7-10-26(3)21(19-14-24(32)36-17-19)9-13-29(26,35)23(22)8-12-28(27,34)15-20/h14,18,20-23,34-35H,4-13,15-17H2,1-3H3/t20-,21+,22?,23?,26+,27-,28-,29-/m0/s1
InChIKey
INBSTAZMSSCMKU-DLYQOUECSA-N
Compound name
[(3S,5S,10S,13R,14S,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-(diethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.30396 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.31124 220.6
[M+Na]+ 540.29318 222.4
[M-H]- 516.29668 225.7
[M+NH4]+ 535.33778 237.7
[M+K]+ 556.26712 219.9
[M+H-H2O]+ 500.30122 215.8
[M+HCOO]- 562.30216 224.9
[M+CH3COO]- 576.31781 244.4
[M+Na-2H]- 538.27863 218.2
[M]+ 517.30341 218.6
[M]- 517.30451 218.6
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.