CID 72495

Squalamine

Structural Information

Molecular Formula
C34H65N3O5S
SMILES
C[C@H](CC[C@H](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/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
InChIKey
UIRKNQLZZXALBI-MSVGPLKSSA-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]-2-methylheptan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

93
References

34202
Patents

627.4645 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.47178 242.2
[M+Na]+ 650.45372 235.6
[M-H]- 626.45722 237.7
[M+NH4]+ 645.49832 249.5
[M+K]+ 666.42766 232.5
[M+H-H2O]+ 610.46176 238.2
[M+HCOO]- 672.46270 236.9
[M+CH3COO]- 686.47835 272.3
[M+Na-2H]- 648.43917 238.4
[M]+ 627.46395 239.1
[M]- 627.46505 239.1
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

patents stripe