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
5
Annotation Hits

438
References

2526
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 202.2
[M+Na]+ 434.19378 202.8
[M-H]- 410.19728 205.8
[M+NH4]+ 429.23838 210.4
[M+K]+ 450.16772 200.2
[M+H-H2O]+ 394.20182 192.8
[M+HCOO]- 456.20276 219.2
[M+CH3COO]- 470.21841 226.5
[M+Na-2H]- 432.17923 198.3
[M]+ 411.20401 204.2
[M]- 411.20511 204.2
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

No patent data available for this compound.