CID 58153851

952652-79-8

Structural Information

Molecular Formula
C23H27N5O3
SMILES
CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C23H27N5O3/c1-4-7-20(29)28(21(15(2)3)23(30)31)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-24-26-27-25-22/h5-6,8-13,15,21H,4,7,14H2,1-3H3,(H,30,31)(H,24,25,26,27)/t21-/m0/s1
InChIKey
OKAQHVJSXLGXET-NRFANRHFSA-N
Compound name
(2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

421.2114 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.21868 199.6
[M+Na]+ 444.20062 209.3
[M+NH4]+ 439.24522 202.4
[M+K]+ 460.17456 207.7
[M-H]- 420.20412 200.9
[M+Na-2H]- 442.18607 205.2
[M]+ 421.21085 200.8
[M]- 421.21195 200.8
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