CID 16222127

Glycine, n-[4-[[[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, 1-methylethyl ester

Structural Information

Molecular Formula
C29H27BrClN5O4S
SMILES
CC(C)OC(=O)CNC(=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/c1-16(2)40-26(38)14-32-27(39)18-9-11-23(22(31)13-18)33-25(37)15-41-29-35-34-28(30)36(29)24-12-10-19(17-7-8-17)20-5-3-4-6-21(20)24/h3-6,9-13,16-17H,7-8,14-15H2,1-2H3,(H,32,39)(H,33,37)
InChIKey
MSVAGVMBYLJXKH-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.06555 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.07283 224.9
[M+Na]+ 678.05477 234.4
[M-H]- 654.05827 236.6
[M+NH4]+ 673.09937 225.4
[M+K]+ 694.02871 219.8
[M+H-H2O]+ 638.06281 222.8
[M+HCOO]- 700.06375 232.9
[M+CH3COO]- 714.07940 232.3
[M+Na-2H]- 676.04022 224.0
[M]+ 655.06500 252.7
[M]- 655.06610 252.7
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.