CID 16077774

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-fluoro-phenyl]acetamide

Structural Information

Molecular Formula
C30H29Cl2FN6O4S2
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C(=C(C=C4)C5=CC=C(C=C5)OCCN6CCS(=O)(=O)CC6)F)Cl)Cl
InChI
InChI=1S/C30H29Cl2FN6O4S2/c31-24-17-21(19-1-2-19)5-10-26(24)39-30(35-36-37-39)44-18-27(40)34-25-9-8-23(29(33)28(25)32)20-3-6-22(7-4-20)43-14-11-38-12-15-45(41,42)16-13-38/h3-10,17,19H,1-2,11-16,18H2,(H,34,40)
InChIKey
POAOYUKXFKMPEO-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-fluorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.1053 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.11258 233.7
[M+Na]+ 713.09452 241.4
[M-H]- 689.09802 242.3
[M+NH4]+ 708.13912 227.7
[M+K]+ 729.06846 232.7
[M+H-H2O]+ 673.10256 223.8
[M+HCOO]- 735.10350 230.0
[M+CH3COO]- 749.11915 236.8
[M+Na-2H]- 711.07997 229.5
[M]+ 690.10475 241.2
[M]- 690.10585 241.2
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.