CID 22532

Pachystermine a

Structural Information

Molecular Formula
C29H48N2O2
SMILES
CC(C)[C@@H]1CN(C1=O)[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@H]5C(C)N(C)C)C)C
InChI
InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18?,19-,20-,21-,22-,23-,24-,25-,28+,29+/m0/s1
InChIKey
MHFGHEARXPBTQH-PTKYFECBSA-N
Compound name
(3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17R)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.37158 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.37886 220.2
[M+Na]+ 479.36080 219.7
[M-H]- 455.36430 225.4
[M+NH4]+ 474.40540 229.7
[M+K]+ 495.33474 218.4
[M+H-H2O]+ 439.36884 207.9
[M+HCOO]- 501.36978 222.6
[M+CH3COO]- 515.38543 248.9
[M+Na-2H]- 477.34625 210.3
[M]+ 456.37103 221.9
[M]- 456.37213 221.9
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

No patent data available for this compound.