CID 486032

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[(10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanamide

Structural Information

Molecular Formula
C32H58N4O2
SMILES
CC([C@H]1CC[C@@H]2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)C(=O)NCCCNCCCCNCCCN
InChI
InChI=1S/C32H58N4O2/c1-23(30(38)36-21-7-20-35-18-5-4-17-34-19-6-16-33)27-10-11-28-26-9-8-24-22-25(37)12-14-31(24,2)29(26)13-15-32(27,28)3/h8,23,25-29,34-35,37H,4-7,9-22,33H2,1-3H3,(H,36,38)/t23?,25?,26?,27-,28+,29?,31+,32-/m1/s1
InChIKey
POEPECHZOIYDPM-UBFWEGPNSA-N
Compound name
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[(10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.456 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.46328 227.8
[M+Na]+ 553.44522 223.5
[M-H]- 529.44872 226.7
[M+NH4]+ 548.48982 239.4
[M+K]+ 569.41916 217.7
[M+H-H2O]+ 513.45326 220.3
[M+HCOO]- 575.45420 234.3
[M+CH3COO]- 589.46985 260.9
[M+Na-2H]- 551.43067 223.5
[M]+ 530.45545 220.2
[M]- 530.45655 220.2
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.