CID 16077883

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

Structural Information

Molecular Formula
C25H24Cl2N6O3S
SMILES
CC(C)(COC(=O)N)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C25H24Cl2N6O3S/c1-25(2,14-36-23(28)35)10-9-15-3-7-20(18(26)11-15)29-22(34)13-37-24-30-31-32-33(24)21-8-6-17(12-19(21)27)16-4-5-16/h3,6-8,11-12,16H,4-5,13-14H2,1-2H3,(H2,28,35)(H,29,34)
InChIKey
SZNUARRSNRMGST-UHFFFAOYSA-N
Compound name
[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.10077 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.10805 220.5
[M+Na]+ 581.08999 233.4
[M-H]- 557.09349 225.3
[M+NH4]+ 576.13459 219.5
[M+K]+ 597.06393 221.4
[M+H-H2O]+ 541.09803 207.9
[M+HCOO]- 603.09897 220.9
[M+CH3COO]- 617.11462 248.9
[M+Na-2H]- 579.07544 217.0
[M]+ 558.10022 223.9
[M]- 558.10132 223.9
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

No patent data available for this compound.