CID 16728242

(2s)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]-3-methyl-butanoic acid

Structural Information

Molecular Formula
C29H27BrClN5O4S
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CC5)Br)Cl
InChI
InChI=1S/C29H27BrClN5O4S/c1-15(2)25(27(39)40)33-26(38)17-9-11-22(21(31)13-17)32-24(37)14-41-29-35-34-28(30)36(29)23-12-10-18(16-7-8-16)19-5-3-4-6-20(19)23/h3-6,9-13,15-16,25H,7-8,14H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)/t25-/m0/s1
InChIKey
LGGJJZJFOUEDHQ-VWLOTQADSA-N
Compound name
(2S)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.06555 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.07283 220.3
[M+Na]+ 678.05477 229.0
[M-H]- 654.05827 230.9
[M+NH4]+ 673.09937 220.1
[M+K]+ 694.02871 214.4
[M+H-H2O]+ 638.06281 219.1
[M+HCOO]- 700.06375 226.3
[M+CH3COO]- 714.07940 227.3
[M+Na-2H]- 676.04022 218.9
[M]+ 655.06500 246.5
[M]- 655.06610 246.5
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.