CID 165366139

1380163-91-6

Structural Information

Molecular Formula
C47H67N5O10S
SMILES
CCCCCCCCCCCCCCCCCCN1C(=NC2=CC=CC=C2S1(=O)=O)C(NC(=O)C3=C(C=CC(=C3)C(=O)OCC(C)CC)OC)N4C=NC(=C4C(=O)OC)C(=O)OC
InChI
InChI=1S/C47H67N5O10S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-52-43(49-37-26-23-24-27-39(37)63(52,57)58)42(51-33-48-40(46(55)60-5)41(51)47(56)61-6)50-44(53)36-31-35(28-29-38(36)59-4)45(54)62-32-34(3)8-2/h23-24,26-29,31,33-34,42H,7-22,25,30,32H2,1-6H3,(H,50,53)
InChIKey
UZTSTMILMLPNBC-UHFFFAOYSA-N
Compound name
dimethyl 1-[[[2-methoxy-5-(2-methylbutoxycarbonyl)benzoyl]amino]-(2-octadecyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-yl)methyl]imidazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

893.4609 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.46818 302.9
[M+Na]+ 916.45012 297.4
[M-H]- 892.45362 304.8
[M+NH4]+ 911.49472 291.6
[M+K]+ 932.42406 295.9
[M+H-H2O]+ 876.45816 291.3
[M+HCOO]- 938.45910 303.9
[M+CH3COO]- 952.47475 312.6
[M+Na-2H]- 914.43557 293.3
[M]+ 893.46035 319.9
[M]- 893.46145 319.9
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.