CID 16078107

2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-n-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]acetamide

Structural Information

Molecular Formula
C27H25Cl2N7O4S
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)OCC(=O)NCCC5=C[N+](=CC=C5)[O-])Cl)Cl
InChI
InChI=1S/C27H25Cl2N7O4S/c28-21-13-20(40-15-25(37)30-10-9-17-2-1-11-35(39)14-17)6-7-23(21)31-26(38)16-41-27-32-33-34-36(27)24-8-5-19(12-22(24)29)18-3-4-18/h1-2,5-8,11-14,18H,3-4,9-10,15-16H2,(H,30,37)(H,31,38)
InChIKey
NZLLXVZUUMBKCI-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.10657 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.11385 224.1
[M+Na]+ 636.09579 228.6
[M-H]- 612.09929 230.8
[M+NH4]+ 631.14039 216.9
[M+K]+ 652.06973 214.8
[M+H-H2O]+ 596.10383 217.4
[M+HCOO]- 658.10477 227.7
[M+CH3COO]- 672.12042 247.9
[M+Na-2H]- 634.08124 224.3
[M]+ 613.10602 229.6
[M]- 613.10712 229.6
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.