CID 16728250

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

Structural Information

Molecular Formula
C31H31BrClN5O4S
SMILES
CC(C)C[C@@H](C(=O)OC)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/C31H31BrClN5O4S/c1-17(2)14-25(29(41)42-3)35-28(40)19-10-12-24(23(33)15-19)34-27(39)16-43-31-37-36-30(32)38(31)26-13-11-20(18-8-9-18)21-6-4-5-7-22(21)26/h4-7,10-13,15,17-18,25H,8-9,14,16H2,1-3H3,(H,34,39)(H,35,40)/t25-/m0/s1
InChIKey
KZDQCTAHHYKZJR-VWLOTQADSA-N
Compound name
methyl (2S)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.09686 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.10414 230.4
[M+Na]+ 706.08608 238.7
[M-H]- 682.08958 241.8
[M+NH4]+ 701.13068 229.8
[M+K]+ 722.06002 224.4
[M+H-H2O]+ 666.09412 228.4
[M+HCOO]- 728.09506 237.0
[M+CH3COO]- 742.11071 266.7
[M+Na-2H]- 704.07153 228.2
[M]+ 683.09631 258.4
[M]- 683.09741 258.4
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.