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

11
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

literature stripe

Patent stripe

patents stripe