CID 16077892

[4-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-2,2-dimethyl-but-3-ynyl] n-methylcarbamate

Structural Information

Molecular Formula
C27H30Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)COC(=O)NC)Cl)Cl
InChI
InChI=1S/C27H30Cl2N6O3S/c1-26(2,3)18-8-10-22(20(29)14-18)35-24(32-33-34-35)39-15-23(36)31-21-9-7-17(13-19(21)28)11-12-27(4,5)16-38-25(37)30-6/h7-10,13-14H,15-16H2,1-6H3,(H,30,37)(H,31,36)
InChIKey
DAXJNJALIQBHGN-UHFFFAOYSA-N
Compound name
[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2,2-dimethylbut-3-ynyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1477 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.15498 244.2
[M+Na]+ 611.13692 251.3
[M-H]- 587.14042 245.6
[M+NH4]+ 606.18152 244.7
[M+K]+ 627.11086 244.0
[M+H-H2O]+ 571.14496 227.8
[M+HCOO]- 633.14590 239.9
[M+CH3COO]- 647.16155 254.4
[M+Na-2H]- 609.12237 239.0
[M]+ 588.14715 245.6
[M]- 588.14825 245.6
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.