CID 16077888

Carbamic acid, [3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C28H30Cl2N6O3S
SMILES
CC(C)(C)OC(=O)NC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C28H30Cl2N6O3S/c1-27(2,3)39-26(38)32-28(4,5)13-12-17-6-10-22(20(29)14-17)31-24(37)16-40-25-33-34-35-36(25)23-11-9-19(15-21(23)30)18-7-8-18/h6,9-11,14-15,18H,7-8,16H2,1-5H3,(H,31,37)(H,32,38)
InChIKey
RZONCDVVOGDXLT-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

600.1477 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.15498 234.7
[M+Na]+ 623.13692 246.3
[M-H]- 599.14042 239.8
[M+NH4]+ 618.18152 232.6
[M+K]+ 639.11086 235.0
[M+H-H2O]+ 583.14496 222.0
[M+HCOO]- 645.14590 233.3
[M+CH3COO]- 659.16155 255.6
[M+Na-2H]- 621.12237 231.6
[M]+ 600.14715 238.9
[M]- 600.14825 238.9
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

patents stripe