CID 10651930

[(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-(hydroxymethyl)-2-methylheptan-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C35H67N3O6S
SMILES
C[C@H](CC[C@](CO)(C(C)C)OS(=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/C35H67N3O6S/c1-24(2)35(23-39,44-45(41,42)43)16-11-25(3)28-9-10-29-32-30(13-15-34(28,29)5)33(4)14-12-27(21-26(33)22-31(32)40)38-20-8-19-37-18-7-6-17-36/h24-32,37-40H,6-23,36H2,1-5H3,(H,41,42,43)/t25-,26-,27+,28-,29+,30+,31-,32+,33+,34-,35+/m1/s1
InChIKey
IEUWYWHDEYHTQL-RLDDXTLCSA-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-(hydroxymethyl)-2-methylheptan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.47504 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.48232 246.0
[M+Na]+ 680.46426 238.7
[M-H]- 656.46776 239.9
[M+NH4]+ 675.50886 251.4
[M+K]+ 696.43820 236.1
[M+H-H2O]+ 640.47230 243.0
[M+HCOO]- 702.47324 238.7
[M+CH3COO]- 716.48889 275.1
[M+Na-2H]- 678.44971 245.6
[M]+ 657.47449 243.3
[M]- 657.47559 243.3
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.