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 243.3
[M+Na]+ 572.34988 242.0
[M-H]- 548.35338 251.4
[M+NH4]+ 567.39448 251.9
[M+K]+ 588.32382 236.1
[M+H-H2O]+ 532.35792 229.6
[M+HCOO]- 594.35886 252.5
[M+CH3COO]- 608.37451 260.5
[M+Na-2H]- 570.33533 238.6
[M]+ 549.36011 240.2
[M]- 549.36121 240.2
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.