CID 54702661

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-4,5-dihydroxy-

Structural Information

Molecular Formula
C36H49NO9
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)O)/O)C)C)O[C@@H]1C6=CC(=CC(=C6)O)O
InChI
InChI=1S/C36H49NO9/c1-16-8-9-36(46-33(16)22-12-23(38)14-24(39)13-22)19(4)10-18(3)27(45-36)15-25-17(2)11-21-6-7-26(40)20(5)28(21)29(25)31(41)30-32(42)35(44)37-34(30)43/h11-14,16,18-21,25-29,33,35,38-41,44H,6-10,15H2,1-5H3,(H,37,43)/b31-30-/t16-,18-,19-,20-,21?,25+,26+,27+,28?,29-,33-,35?,36?/m0/s1
InChIKey
GAMYHMPHACRYMO-UZBYGSMMSA-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-hydroxypyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.34076 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.34804 259.3
[M+Na]+ 662.32998 259.1
[M-H]- 638.33348 265.1
[M+NH4]+ 657.37458 257.1
[M+K]+ 678.30392 256.7
[M+H-H2O]+ 622.33802 251.1
[M+HCOO]- 684.33896 250.9
[M+CH3COO]- 698.35461 268.3
[M+Na-2H]- 660.31543 266.2
[M]+ 639.34021 249.8
[M]- 639.34131 249.8
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.