CID 16728249

Ethyl (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-(4-hydroxyphenyl)propanoate

Structural Information

Molecular Formula
C35H31BrClN5O5S
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C5=CC=CC=C54)C6CC6)Br)Cl
InChI
InChI=1S/C35H31BrClN5O5S/c1-2-47-33(46)29(17-20-7-12-23(43)13-8-20)39-32(45)22-11-15-28(27(37)18-22)38-31(44)19-48-35-41-40-34(36)42(35)30-16-14-24(21-9-10-21)25-5-3-4-6-26(25)30/h3-8,11-16,18,21,29,43H,2,9-10,17,19H2,1H3,(H,38,44)(H,39,45)/t29-/m0/s1
InChIKey
RTLHWYOJAFHHJH-LJAQVGFWSA-N
Compound name
ethyl (2S)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.0918 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.09908 238.5
[M+Na]+ 770.08102 245.7
[M-H]- 746.08452 251.0
[M+NH4]+ 765.12562 234.5
[M+K]+ 786.05496 232.2
[M+H-H2O]+ 730.08906 236.3
[M+HCOO]- 792.09000 244.8
[M+CH3COO]- 806.10565 243.9
[M+Na-2H]- 768.06647 237.5
[M]+ 747.09125 265.4
[M]- 747.09235 265.4
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.