CID 44598470

Dendrogenin b

Structural Information

Molecular Formula
C34H63N3O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCCNCCCCN)C
InChI
InChI=1S/C34H63N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h22,24-26,28-31,36-39H,6-21,23,35H2,1-5H3/t25-,26+,28-,29+,30+,31-,32-,33-,34+/m1/s1
InChIKey
BLYVUYZBUKXNDE-GDAXLBPBSA-N
Compound name
(3S,5R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

29
Patents

545.492 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.49928 236.6
[M+Na]+ 568.48122 233.6
[M-H]- 544.48472 234.3
[M+NH4]+ 563.52582 249.6
[M+K]+ 584.45516 227.2
[M+H-H2O]+ 528.48926 230.1
[M+HCOO]- 590.49020 239.4
[M+CH3COO]- 604.50585 261.2
[M+Na-2H]- 566.46667 230.5
[M]+ 545.49145 230.0
[M]- 545.49255 230.0
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