CID 9811834

Sacubitril

Structural Information

Molecular Formula
C24H29NO5
SMILES
CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1
InChIKey
PYNXFZCZUAOOQC-UTKZUKDTSA-N
Compound name
4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

438
References

2911
Patents

411.20456 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21184 200.7
[M+Na]+ 434.19378 208.9
[M+NH4]+ 429.23838 204.3
[M+K]+ 450.16772 204.4
[M-H]- 410.19728 201.8
[M+Na-2H]- 432.17923 204.4
[M]+ 411.20401 201.7
[M]- 411.20511 201.7
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