CID 132276590

Betaala-orn

Structural Information

Molecular Formula
C8H17N3O3
SMILES
C(C[C@@H](C(=O)O)NC(=O)CCN)CN
InChI
InChI=1S/C8H17N3O3/c9-4-1-2-6(8(13)14)11-7(12)3-5-10/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKey
BVYMCOYDWKSPFS-LURJTMIESA-N
Compound name
(2S)-5-amino-2-(3-aminopropanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

203.127 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13428 147.6
[M+Na]+ 226.11622 150.7
[M-H]- 202.11972 145.0
[M+NH4]+ 221.16082 164.0
[M+K]+ 242.09016 150.2
[M+H-H2O]+ 186.12426 141.0
[M+HCOO]- 248.12520 169.0
[M+CH3COO]- 262.14085 191.0
[M+Na-2H]- 224.10167 147.7
[M]+ 203.12645 143.9
[M]- 203.12755 143.9
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