CID 131801114

Numidargistat

Structural Information

Molecular Formula
C11H22BN3O5
SMILES
B(CCC[C@H]1CN(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)O
InChI
InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1
InChIKey
ZZJLMZYUGLJBSO-LAEOZQHASA-N
Compound name
(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

223
Patents

287.16525 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17253 165.2
[M+Na]+ 310.15447 168.0
[M-H]- 286.15797 162.0
[M+NH4]+ 305.19907 179.7
[M+K]+ 326.12841 167.1
[M+H-H2O]+ 270.16251 160.0
[M+HCOO]- 332.16345 179.0
[M+CH3COO]- 346.17910 199.4
[M+Na-2H]- 308.13992 160.9
[M]+ 287.16470 159.6
[M]- 287.16580 159.6
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