CID 16076396

N-[[(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-n'-[(1s,2s,3s,5r)-2,6,6-trimethylnorpinan-3-yl]ethane-1,2-diamine

Structural Information

Molecular Formula
C32H52N2
SMILES
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1NCCNC[C@@]3(CCC[C@]4([C@H]3CCC5=C4C=CC(=C5)C(C)C)C)C
InChI
InChI=1S/C32H52N2/c1-21(2)23-9-11-26-24(17-23)10-12-29-31(6,13-8-14-32(26,29)7)20-33-15-16-34-28-19-25-18-27(22(28)3)30(25,4)5/h9,11,17,21-22,25,27-29,33-34H,8,10,12-16,18-20H2,1-7H3/t22-,25+,27-,28-,29-,31-,32+/m0/s1
InChIKey
PONRYOCIACHYTA-XTMLRNFCSA-N
Compound name
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.41306 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.42034 233.4
[M+Na]+ 487.40228 232.5
[M-H]- 463.40578 233.0
[M+NH4]+ 482.44688 245.9
[M+K]+ 503.37622 228.5
[M+H-H2O]+ 447.41032 217.7
[M+HCOO]- 509.41126 233.5
[M+CH3COO]- 523.42691 235.3
[M+Na-2H]- 485.38773 232.3
[M]+ 464.41251 238.7
[M]- 464.41361 238.7
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.