CID 9874875

Unii-42u0c8volo

Structural Information

Molecular Formula
C33H47NO3
SMILES
CCN(CC)CC1=CC(=C(C=C1)OCC[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](CC5=C4C=CC(=C5)O)C)C)OC
InChI
InChI=1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/t22-,25-,28-,29+,32-,33-/m1/s1
InChIKey
OHCPNHFLPCVWRG-MWSJHZLTSA-N
Compound name
(7R,8S,9S,13R,14S,17R)-17-[2-[4-(diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

122
Patents

505.3556 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.36288 231.4
[M+Na]+ 528.34482 242.0
[M+NH4]+ 523.38942 241.1
[M+K]+ 544.31876 232.1
[M-H]- 504.34832 237.3
[M+Na-2H]- 526.33027 233.7
[M]+ 505.35505 234.8
[M]- 505.35615 234.8
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