CID 9547322

87407-70-3

Structural Information

Molecular Formula
C26H43NO3
SMILES
C[C@H](CNCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
InChIKey
KJDVMNDTGSVQOU-ZPURXJTESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2-hydroxy-2-methylpropyl)amino]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

417.32428 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.33156 207.7
[M+Na]+ 440.31350 207.5
[M-H]- 416.31700 208.3
[M+NH4]+ 435.35810 220.5
[M+K]+ 456.28744 200.8
[M+H-H2O]+ 400.32154 202.8
[M+HCOO]- 462.32248 213.1
[M+CH3COO]- 476.33813 225.7
[M+Na-2H]- 438.29895 201.0
[M]+ 417.32373 197.6
[M]- 417.32483 197.6
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

No patent data available for this compound.