CID 11673176

Pt-630

Structural Information

Molecular Formula
C9H17BN2O5
SMILES
B([C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N)(O)O
InChI
InChI=1S/C9H17BN2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7,16-17H,1-5,11H2,(H,13,14)/t6-,7-/m0/s1
InChIKey
DMTPQYQQHYOTQM-BQBZGAKWSA-N
Compound name
(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

80
Patents

244.12305 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13033 154.9
[M+Na]+ 267.11227 157.6
[M-H]- 243.11577 151.9
[M+NH4]+ 262.15687 169.4
[M+K]+ 283.08621 156.8
[M+H-H2O]+ 227.12031 148.6
[M+HCOO]- 289.12125 169.0
[M+CH3COO]- 303.13690 187.3
[M+Na-2H]- 265.09772 151.1
[M]+ 244.12250 149.5
[M]- 244.12360 149.5
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