CID 5896055

617695-36-0

Structural Information

Molecular Formula
C30H32N2O9S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=C(C(=C4)OC)OC)OC)/O
InChI
InChI=1S/C30H32N2O9S/c1-7-8-13-41-19-11-9-17(10-12-19)24(33)22-23(18-14-20(37-3)26(39-5)21(15-18)38-4)32(28(35)25(22)34)30-31-16(2)27(42-30)29(36)40-6/h9-12,14-15,23,33H,7-8,13H2,1-6H3/b24-22+
InChIKey
CMJTYPLTVJUWIH-ZNTNEXAZSA-N
Compound name
methyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.18286 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.19014 244.1
[M+Na]+ 619.17208 253.4
[M+NH4]+ 614.21668 245.3
[M+K]+ 635.14602 251.5
[M-H]- 595.17558 246.1
[M+Na-2H]- 617.15753 245.6
[M]+ 596.18231 246.0
[M]- 596.18341 246.0
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.