CID 10841882

Chembl501940

Structural Information

Molecular Formula
C34H65N3O6S
SMILES
C[C@H](CC[C@H](C(C)COS(=O)(=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/C34H65N3O6S/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/h23-32,36-39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
InChIKey
BBVHNXGALDVEEE-ASQRLLPJSA-N
Compound name
[(3R,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]-3-hydroxy-2-methylheptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.4594 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.46668 242.5
[M+Na]+ 666.44862 235.1
[M-H]- 642.45212 236.5
[M+NH4]+ 661.49322 248.3
[M+K]+ 682.42256 232.4
[M+H-H2O]+ 626.45666 239.0
[M+HCOO]- 688.45760 235.9
[M+CH3COO]- 702.47325 272.7
[M+Na-2H]- 664.43407 239.4
[M]+ 643.45885 239.3
[M]- 643.45995 239.3
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.