CID 10430040

Sacubitrilat

Structural Information

Molecular Formula
C22H25NO5
SMILES
C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1
InChIKey
DOBNVUFHFMVMDB-BEFAXECRSA-N
Compound name
(2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

399
Patents

383.17328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18056 192.4
[M+Na]+ 406.16250 200.5
[M+NH4]+ 401.20710 196.0
[M+K]+ 422.13644 196.8
[M-H]- 382.16600 193.1
[M+Na-2H]- 404.14795 196.0
[M]+ 383.17273 193.2
[M]- 383.17383 193.2
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