CID 11283894

137863-20-8

Structural Information

Molecular Formula
C31H35N5O3
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
InChIKey
VXKKFWDUSKMRNO-LJAQVGFWSA-N
Compound name
benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

525.274 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.28128 227.0
[M+Na]+ 548.26322 238.4
[M+NH4]+ 543.30782 230.0
[M+K]+ 564.23716 234.3
[M-H]- 524.26672 231.5
[M+Na-2H]- 546.24867 235.3
[M]+ 525.27345 229.6
[M]- 525.27455 229.6
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

patents stripe