CID 11800671

Chembl442622

Structural Information

Molecular Formula
C34H61N3O2
SMILES
C[C@H](CCC(=O)C(=C)C)[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/C34H61N3O2/c1-23(2)30(38)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)39)37-20-8-19-36-18-7-6-17-35/h24-29,31-32,36-37,39H,1,6-22,35H2,2-5H3/t24-,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1
InChIKey
YEKXNRKKBNWRAG-ZKOIBESGSA-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-methylhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.4764 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.48368 237.9
[M+Na]+ 566.46562 233.2
[M-H]- 542.46912 236.2
[M+NH4]+ 561.51022 249.2
[M+K]+ 582.43956 226.8
[M+H-H2O]+ 526.47366 231.2
[M+HCOO]- 588.47460 240.0
[M+CH3COO]- 602.49025 264.0
[M+Na-2H]- 564.45107 228.7
[M]+ 543.47585 228.9
[M]- 543.47695 228.9
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.