CID 54693801

2,4-pyrrolidinedione, 5-(hydroxymethyl)-3-(hydroxy((1r,2s,4ar,6s,8as)-1,2,4a,5,6,7,8,8a-octahydro-1,3,6-trimethyl-2-(1e,3e)-1,3-pentadienyl-1-naphthalenyl)methylene)-1-methyl-, (3e,5r)-

Structural Information

Molecular Formula
C25H35NO4
SMILES
C/C=C/C=C/[C@H]1C(=CC2C[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/C25H35NO4/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/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3/b7-6+,9-8+,23-21+/t15-,17?,18-,19-,20+,25-/m0/s1
InChIKey
GQYNYOOJEMDNNZ-LWUDIGNESA-N
Compound name
(3E,5R)-3-[[(1R,2S,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-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

1
References

23
Patents

413.25662 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 202.2
[M+Na]+ 436.24584 207.5
[M-H]- 412.24934 204.7
[M+NH4]+ 431.29044 215.6
[M+K]+ 452.21978 200.5
[M+H-H2O]+ 396.25388 196.6
[M+HCOO]- 458.25482 210.8
[M+CH3COO]- 472.27047 225.8
[M+Na-2H]- 434.23129 193.8
[M]+ 413.25607 197.9
[M]- 413.25717 197.9
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.