CID 16077852

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

Structural Information

Molecular Formula
C26H28Cl2N6O3S
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)N)Cl)Cl
InChI
InChI=1S/C26H28Cl2N6O3S/c1-25(2,3)17-7-9-21(19(28)13-17)34-24(31-32-33-34)38-14-22(35)30-20-8-6-16(12-18(20)27)10-11-26(4,5)15-37-23(29)36/h6-9,12-13H,14-15H2,1-5H3,(H2,29,36)(H,30,35)
InChIKey
QHQVNIHRWIUYCW-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] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.1321 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.13938 240.8
[M+Na]+ 597.12132 248.2
[M-H]- 573.12482 242.0
[M+NH4]+ 592.16592 241.5
[M+K]+ 613.09526 240.9
[M+H-H2O]+ 557.12936 224.7
[M+HCOO]- 619.13030 236.3
[M+CH3COO]- 633.14595 252.2
[M+Na-2H]- 595.10677 235.2
[M]+ 574.13155 241.2
[M]- 574.13265 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.