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

90
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.