CID 6479285

4-[5-oxo-2-(3,4,5,6-tetraacetoxy-tetrahydro-pyran-2-ylsulfanyl)-4-thiophen-2-ylmethylene-4,5-dihydro-imidazol-1-yl]-benzoic acid, ethyl ester

Structural Information

Molecular Formula
C30H30N2O12S2
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CS3)/N=C2S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H30N2O12S2/c1-6-39-27(38)19-9-11-20(12-10-19)32-26(37)22(14-21-8-7-13-45-21)31-30(32)46-29-25(42-17(4)35)23(40-15(2)33)24(41-16(3)34)28(44-29)43-18(5)36/h7-14,23-25,28-29H,6H2,1-5H3/b22-14-/t23-,24-,25+,28-,29-/m0/s1
InChIKey
ZHLMYNPPRBXQTI-LVHKDVCASA-N
Compound name
ethyl 4-[(4Z)-5-oxo-2-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanyl-4-(thiophen-2-ylmethylidene)imidazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.13128 248.9
[M+Na]+ 697.11322 249.8
[M-H]- 673.11672 259.2
[M+NH4]+ 692.15782 247.9
[M+K]+ 713.08716 250.9
[M+H-H2O]+ 657.12126 243.2
[M+HCOO]- 719.12220 252.0
[M+CH3COO]- 733.13785 265.2
[M+Na-2H]- 695.09867 238.9
[M]+ 674.12345 261.1
[M]- 674.12455 261.1
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.