CID 54688530

2h-pyrrol-2-one, 3-[[(1r,2s,7r,8r)-2-[[(2r,3s,5s,8s,9s)-8-(3,5-dihydroxyphenyl)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-1,2,4a,5,6,7,8,8a-octahydro-7-hydroxy-3,8-dimethyl-1-naphthalenyl]carbonyl]-1,5-dihydro-4-hydroxy-5-methoxy-

Structural Information

Molecular Formula
C37H51NO9
SMILES
C[C@H]1CCC2([C@H](C[C@@H]([C@H](O2)C[C@H]3[C@@H](C4[C@H]([C@@H](CCC4C=C3C)O)C)/C(=C/5\C(=O)C(NC5=O)OC)/O)C)C)O[C@@H]1C6=CC(=CC(=C6)O)O
InChI
InChI=1S/C37H51NO9/c1-17-9-10-37(47-34(17)23-13-24(39)15-25(40)14-23)20(4)11-19(3)28(46-37)16-26-18(2)12-22-7-8-27(41)21(5)29(22)30(26)32(42)31-33(43)36(45-6)38-35(31)44/h12-15,17,19-22,26-30,34,36,39-42H,7-11,16H2,1-6H3,(H,38,44)/b32-31-/t17-,19-,20-,21-,22?,26+,27+,28+,29?,30-,34-,36?,37?/m0/s1
InChIKey
NPXXQYNWNSZUCF-ZSBSNENXSA-N
Compound name
(3Z)-3-[[(1R,2S,7R,8R)-2-[[(2S,3S,8R,9S,11S)-2-(3,5-dihydroxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-methoxypyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.3564 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.36368 262.5
[M+Na]+ 676.34562 262.2
[M-H]- 652.34912 269.3
[M+NH4]+ 671.39022 260.3
[M+K]+ 692.31956 260.2
[M+H-H2O]+ 636.35366 253.8
[M+HCOO]- 698.35460 255.1
[M+CH3COO]- 712.37025 272.4
[M+Na-2H]- 674.33107 270.3
[M]+ 653.35585 254.7
[M]- 653.35695 254.7
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.