CID 169501834

(2s,3s)-2-(n-((2'-(2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-4-hydroxy-3-methylbutanoic acid

Structural Information

Molecular Formula
C24H29N5O4
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H]([C@H](C)CO)C(=O)O
InChI
InChI=1S/C24H29N5O4/c1-3-4-9-21(31)29(22(24(32)33)16(2)15-30)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23-25-27-28-26-23/h5-8,10-13,16,22,30H,3-4,9,14-15H2,1-2H3,(H,32,33)(H,25,26,27,28)/t16-,22+/m1/s1
InChIKey
DCUPAPDDTRLAGI-ZHRRBRCNSA-N
Compound name
(2S,3S)-4-hydroxy-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

451.22195 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.229226 206.7
[M+Na]+ 474.211168 208.2
[M-H]- 450.214674 208.5
[M+NH4]+ 469.255773 208.9
[M+K]+ 490.185108 203.9
[M+H-H2O]+ 434.219210 195.1
[M+HCOO]- 496.220151 218.8
[M+CH3COO]- 510.235801 231.4
[M+Na-2H]- 472.196616 203.3
[M]+ 451.22140142 207.0
[M]- 451.22249858 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.