CID 10556147

268733-21-7

Structural Information

Molecular Formula
C34H65N3O6S
SMILES
C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)O)C
InChI
InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-/m1/s1
InChIKey
MLKPSUWJBRKLRQ-OLYMYDIQSA-N
Compound name
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7,12-dihydroxy-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
1
Annotation Hits

1
References

0
Patents

643.4594 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.46668 243.1
[M+Na]+ 666.44862 236.5
[M-H]- 642.45212 237.4
[M+NH4]+ 661.49322 249.2
[M+K]+ 682.42256 233.9
[M+H-H2O]+ 626.45666 240.0
[M+HCOO]- 688.45760 236.4
[M+CH3COO]- 702.47325 274.2
[M+Na-2H]- 664.43407 239.5
[M]+ 643.45885 240.3
[M]- 643.45995 240.3
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.