CID 16222124

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

Structural Information

Molecular Formula
C29H29BrClN5O4S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)N[C@@H](C(C)C)C(=O)OC)Cl
InChI
InChI=1S/C29H29BrClN5O4S/c1-5-17-11-13-23(20-9-7-6-8-19(17)20)36-28(30)34-35-29(36)41-15-24(37)32-22-12-10-18(14-21(22)31)26(38)33-25(16(2)3)27(39)40-4/h6-14,16,25H,5,15H2,1-4H3,(H,32,37)(H,33,38)/t25-/m0/s1
InChIKey
JRNMSXNCGOHLOY-VWLOTQADSA-N
Compound name
methyl (2S)-2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.08124 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.08852 231.5
[M+Na]+ 680.07046 239.5
[M-H]- 656.07396 241.1
[M+NH4]+ 675.11506 236.0
[M+K]+ 696.04440 226.5
[M+H-H2O]+ 640.07850 228.3
[M+HCOO]- 702.07944 237.4
[M+CH3COO]- 716.09509 263.6
[M+Na-2H]- 678.05591 229.4
[M]+ 657.08069 259.2
[M]- 657.08179 259.2
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.