CID 486037

Sm-8

Structural Information

Molecular Formula
C35H66N4O5S
SMILES
C[C@H]1CC2C(CC[C@H]3[C@@]2(CC[C@H](C3)OS(=O)(=O)O)C)C4[C@]1([C@H](CC4)C(C)CCC(=O)NCCCNCCCCNCCCN)C
InChI
InChI=1S/C35H66N4O5S/c1-25(9-14-33(40)39-22-8-21-38-19-6-5-18-37-20-7-17-36)30-12-13-31-29-11-10-27-24-28(44-45(41,42)43)15-16-34(27,3)32(29)23-26(2)35(30,31)4/h25-32,37-38H,5-24,36H2,1-4H3,(H,39,40)(H,41,42,43)/t25?,26-,27+,28+,29?,30+,31?,32?,34-,35+/m0/s1
InChIKey
QXVGBMZDZBXXRB-CZKCVCPASA-N
Compound name
[(3R,5R,10S,12S,13R,17R)-17-[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-oxopentan-2-yl]-10,12,13-trimethyl-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

137
Patents

654.4754 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.48268 244.0
[M+Na]+ 677.46462 237.2
[M-H]- 653.46812 240.5
[M+NH4]+ 672.50922 250.6
[M+K]+ 693.43856 233.7
[M+H-H2O]+ 637.47266 239.0
[M+HCOO]- 699.47360 242.2
[M+CH3COO]- 713.48925 280.3
[M+Na-2H]- 675.45007 242.5
[M]+ 654.47485 242.1
[M]- 654.47595 242.1
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