CID 232384

Dihydrotomatidine b

Structural Information

Molecular Formula
C27H47NO2
SMILES
C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O
InChI
InChI=1S/C27H47NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-30H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKey
PNCADIYJKRZFGU-HRRTYWNUSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

417.3607 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.36798 211.6
[M+Na]+ 440.34992 211.1
[M-H]- 416.35342 211.4
[M+NH4]+ 435.39452 226.6
[M+K]+ 456.32386 203.7
[M+H-H2O]+ 400.35796 203.4
[M+HCOO]- 462.35890 208.1
[M+CH3COO]- 476.37455 214.4
[M+Na-2H]- 438.33537 202.9
[M]+ 417.36015 196.3
[M]- 417.36125 196.3
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