CID 159357

63087-59-2

Structural Information

Molecular Formula
C42H64N2
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNCCNC[C@@]4(CCC[C@]5([C@H]4CCC6=C5C=CC(=C6)C(C)C)C)C)C
InChI
InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
XGIHQYAWBCFNPY-AZOCGYLKSA-N
Compound name
N,N'-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72371
Patents

596.50696 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.51424 257.2
[M+Na]+ 619.49618 266.2
[M+NH4]+ 614.54078 271.4
[M+K]+ 635.47012 247.3
[M-H]- 595.49968 264.8
[M+Na-2H]- 617.48163 262.4
[M]+ 596.50641 261.4
[M]- 596.50751 261.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe