CID 11561462

137863-17-3

Structural Information

Molecular Formula
C25H31N5O3
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
InChIKey
UJTNRXYTECQKFO-QHCPKHFHSA-N
Compound name
methyl (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

88
Patents

449.24268 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.24996 207.7
[M+Na]+ 472.23190 217.6
[M+NH4]+ 467.27650 210.6
[M+K]+ 488.20584 215.2
[M-H]- 448.23540 209.5
[M+Na-2H]- 470.21735 213.5
[M]+ 449.24213 209.2
[M]- 449.24323 209.2
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

patents stripe