CID 16728274

L-serine, 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
C27H25BrClN5O5S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)N[C@@H](CO)C(=O)OC)Cl
InChI
InChI=1S/C27H25BrClN5O5S/c1-3-15-9-11-22(18-7-5-4-6-17(15)18)34-26(28)32-33-27(34)40-14-23(36)30-20-10-8-16(12-19(20)29)24(37)31-21(13-35)25(38)39-2/h4-12,21,35H,3,13-14H2,1-2H3,(H,30,36)(H,31,37)/t21-/m0/s1
InChIKey
WZGYLOFQIPAIEU-NRFANRHFSA-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-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.0448 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.05208 224.6
[M+Na]+ 668.03402 232.8
[M-H]- 644.03752 233.2
[M+NH4]+ 663.07862 228.8
[M+K]+ 684.00796 219.8
[M+H-H2O]+ 628.04206 221.7
[M+HCOO]- 690.04300 230.9
[M+CH3COO]- 704.05865 257.9
[M+Na-2H]- 666.01947 224.3
[M]+ 645.04425 251.7
[M]- 645.04535 251.7
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.