CID 21575037

Muldamine

Structural Information

Molecular Formula
C29H47NO3
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=C5[C@@]4(CC[C@@H](C5)O)C)C)OC(=O)C
InChI
InChI=1S/C29H47NO3/c1-17-6-9-25(30-16-17)18(2)27-26(33-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27,30,32H,6,8-16H2,1-5H3/t17-,18+,21-,22+,23-,24-,25-,26+,27-,28-,29-/m0/s1
InChIKey
ZVYUDNWAHWVPPN-WGMPUXNISA-N
Compound name
[(3S,8S,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

89
Patents

457.3556 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.36288 219.5
[M+Na]+ 480.34482 219.2
[M-H]- 456.34832 220.7
[M+NH4]+ 475.38942 233.4
[M+K]+ 496.31876 212.9
[M+H-H2O]+ 440.35286 211.0
[M+HCOO]- 502.35380 217.6
[M+CH3COO]- 516.36945 222.5
[M+Na-2H]- 478.33027 210.6
[M]+ 457.35505 208.1
[M]- 457.35615 208.1
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