CID 16076731

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

Structural Information

Molecular Formula
C32H52N2
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNCCNC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)C
InChI
InChI=1S/C32H52N2/c1-22(2)23-9-12-27-24(18-23)10-13-29-31(5,14-7-15-32(27,29)6)21-34-17-16-33-20-25-8-11-26-19-28(25)30(26,3)4/h9,12,18,22,25-26,28-29,33-34H,7-8,10-11,13-17,19-21H2,1-6H3/t25-,26-,28-,29-,31-,32+/m0/s1
InChIKey
QKCKWQBLJCTHJW-LKQAWGCSSA-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,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.41306 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.42034 232.3
[M+Na]+ 487.40228 230.6
[M-H]- 463.40578 231.6
[M+NH4]+ 482.44688 244.5
[M+K]+ 503.37622 226.5
[M+H-H2O]+ 447.41032 216.3
[M+HCOO]- 509.41126 232.6
[M+CH3COO]- 523.42691 234.0
[M+Na-2H]- 485.38773 231.9
[M]+ 464.41251 237.3
[M]- 464.41361 237.3
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.