CID 5826041

488708-02-7

Structural Information

Molecular Formula
C29H32N2O4S
SMILES
CCN(CC)CCN1C(/C(=C(/C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)\O)/C(=O)C1=O)C4=CC=CS4
InChI
InChI=1S/C29H32N2O4S/c1-4-30(5-2)15-16-31-26(24-12-9-17-36-24)25(28(33)29(31)34)27(32)23-14-13-22(18-20(23)3)35-19-21-10-7-6-8-11-21/h6-14,17-18,26,32H,4-5,15-16,19H2,1-3H3/b27-25+
InChIKey
QGHIXJLMQFQVRN-IMVLJIQESA-N
Compound name
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.20828 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21556 224.8
[M+Na]+ 527.19750 235.1
[M+NH4]+ 522.24210 230.1
[M+K]+ 543.17144 229.6
[M-H]- 503.20100 230.7
[M+Na-2H]- 525.18295 230.4
[M]+ 504.20773 228.2
[M]- 504.20883 228.2
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.