CID 16077880

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

Structural Information

Molecular Formula
C25H26Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCCCOC(=O)N)Cl)Cl
InChI
InChI=1S/C25H26Cl2N6O3S/c1-25(2,3)17-9-11-21(19(27)14-17)33-24(30-31-32-33)37-15-22(34)29-20-10-8-16(13-18(20)26)7-5-4-6-12-36-23(28)35/h8-11,13-14H,4,6,12,15H2,1-3H3,(H2,28,35)(H,29,34)
InChIKey
LDDSKLSSMGVKKB-UHFFFAOYSA-N
Compound name
5-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]pent-4-ynyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1164 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.12368 233.0
[M+Na]+ 583.10562 240.9
[M-H]- 559.10912 233.9
[M+NH4]+ 578.15022 234.2
[M+K]+ 599.07956 232.9
[M+H-H2O]+ 543.11366 216.6
[M+HCOO]- 605.11460 230.2
[M+CH3COO]- 619.13025 249.3
[M+Na-2H]- 581.09107 226.9
[M]+ 560.11585 233.7
[M]- 560.11695 233.7
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.