CID 10794221

Chembl457634

Structural Information

Molecular Formula
C34H63N3O6S
SMILES
C[C@H](CCC(=O)C(C)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C
InChI
InChI=1S/C34H63N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-29,31-32,36-37,39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1
InChIKey
FPONVJDJOHMLCJ-ZTGGERBASA-N
Compound name
[(6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.4438 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.45108 243.1
[M+Na]+ 664.43302 236.4
[M-H]- 640.43652 238.5
[M+NH4]+ 659.47762 249.6
[M+K]+ 680.40696 233.6
[M+H-H2O]+ 624.44106 239.2
[M+HCOO]- 686.44200 238.1
[M+CH3COO]- 700.45765 274.0
[M+Na-2H]- 662.41847 240.1
[M]+ 641.44325 240.8
[M]- 641.44435 240.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.