CID 9806490

Dendrogenin a

Structural Information

Molecular Formula
C32H55N3O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCC5=CN=CN5)C
InChI
InChI=1S/C32H55N3O2/c1-21(2)7-6-8-22(3)26-9-10-27-25-17-29(34-16-13-23-19-33-20-35-23)32(37)18-24(36)11-15-31(32,5)28(25)12-14-30(26,27)4/h19-22,24-29,34,36-37H,6-18H2,1-5H3,(H,33,35)/t22-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKey
AVFNYTPENXWWCA-BULFVYHESA-N
Compound name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

109
Patents

513.42944 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.43672 231.2
[M+Na]+ 536.41866 234.5
[M+NH4]+ 531.46326 241.0
[M+K]+ 552.39260 226.4
[M-H]- 512.42216 232.3
[M+Na-2H]- 534.40411 230.6
[M]+ 513.42889 231.9
[M]- 513.42999 231.9
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