CID 9911647

188259-69-0

Structural Information

Molecular Formula
C24H29N5O4
SMILES
CC(C)[C@@H](C(=O)O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CCC(C)O
InChI
InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1
InChIKey
ICSQZMPILLPFKC-XLDIYJRPSA-N
Compound name
(2S)-2-[4-hydroxypentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

42
Patents

451.22195 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.22923 205.4
[M+Na]+ 474.21117 213.4
[M+NH4]+ 469.25577 207.0
[M+K]+ 490.18511 213.4
[M-H]- 450.21467 205.5
[M+Na-2H]- 472.19662 209.5
[M]+ 451.22140 205.9
[M]- 451.22250 205.9
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