CID 54714137

(3e,5r)-3-[[(1r,2s,4ar,6s,8as)-1,3,6-trimethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-hydroxy-methylene]-5-(hydroxymethyl)-1-methyl-pyrrolidine-2,4-dione

Structural Information

Molecular Formula
C25H39NO4
SMILES
CCCCC[C@H]1C(=C[C@H]2C[C@H](CC[C@@H]2[C@@]1(C)/C(=C\3/C(=O)[C@H](N(C3=O)C)CO)/O)C)C
InChI
InChI=1S/C25H39NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h13,15,17-20,27,29H,6-12,14H2,1-5H3/b23-21+/t15-,17+,18-,19-,20+,25-/m0/s1
InChIKey
AXDVURSPIDJTBA-UOINXHBPSA-N
Compound name
(3E,5R)-3-[[(1R,2S,4aR,6S,8aS)-1,3,6-trimethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.2879 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.29518 204.6
[M+Na]+ 440.27712 209.2
[M-H]- 416.28062 206.9
[M+NH4]+ 435.32172 217.9
[M+K]+ 456.25106 203.3
[M+H-H2O]+ 400.28516 198.8
[M+HCOO]- 462.28610 212.8
[M+CH3COO]- 476.30175 228.3
[M+Na-2H]- 438.26257 196.2
[M]+ 417.28735 201.9
[M]- 417.28845 201.9
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.