CID 21119614

Einecs 274-881-7

Structural Information

Molecular Formula
C38H47NO2
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN(CCC(=O)C4=CC=CC=C4)CCC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C38H47NO2/c1-28(2)31-16-18-33-32(26-31)17-19-36-37(3,22-11-23-38(33,36)4)27-39(24-20-34(40)29-12-7-5-8-13-29)25-21-35(41)30-14-9-6-10-15-30/h5-10,12-16,18,26,28,36H,11,17,19-25,27H2,1-4H3/t36-,37-,38+/m0/s1
InChIKey
KHOPCXLSEXHGOA-XEZIGOATSA-N
Compound name
3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.36066 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.36794 242.2
[M+Na]+ 572.34988 254.2
[M+NH4]+ 567.39448 252.6
[M+K]+ 588.32382 239.9
[M-H]- 548.35338 250.2
[M+Na-2H]- 570.33533 250.8
[M]+ 549.36011 246.6
[M]- 549.36121 246.6
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.