CID 440637

Betaala-arg(1+)

Structural Information

Molecular Formula
C9H19N5O3
SMILES
C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N
InChI
InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1
InChIKey
DLRGFJGVZXSSTP-LURJTMIESA-N
Compound name
(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

245.14879 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.15607 156.7
[M+Na]+ 268.13801 158.2
[M-H]- 244.14151 154.9
[M+NH4]+ 263.18261 170.9
[M+K]+ 284.11195 158.4
[M+H-H2O]+ 228.14605 148.7
[M+HCOO]- 290.14699 179.8
[M+CH3COO]- 304.16264 206.4
[M+Na-2H]- 266.12346 155.1
[M]+ 245.14824 151.2
[M]- 245.14934 151.2
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