CID 486045

Schembl29565811

Structural Information

Molecular Formula
C34H64N4O5S
SMILES
CC(CCC(=O)NCCCNCCCCNCCCN)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C34H64N4O5S/c1-25(8-13-32(39)38-23-7-22-37-20-5-4-19-36-21-6-18-35)29-11-12-30-28-10-9-26-24-27(43-44(40,41)42)14-16-33(26,2)31(28)15-17-34(29,30)3/h25-31,36-37H,4-24,35H2,1-3H3,(H,38,39)(H,40,41,42)/t25?,26-,27-,28?,29-,30?,31?,33+,34-/m1/s1
InChIKey
FFGLMOYWJXLWKB-RJUINLFHSA-N
Compound name
[(3R,5R,10S,13R,17R)-17-[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

640.4597 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.46698 239.5
[M+Na]+ 663.44892 232.4
[M-H]- 639.45242 235.9
[M+NH4]+ 658.49352 246.4
[M+K]+ 679.42286 228.9
[M+H-H2O]+ 623.45696 234.3
[M+HCOO]- 685.45790 238.1
[M+CH3COO]- 699.47355 276.1
[M+Na-2H]- 661.43437 239.0
[M]+ 640.45915 236.9
[M]- 640.46025 236.9
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

patents stripe