CID 497887

Fkr-nh2

Structural Information

Molecular Formula
C21H36N8O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C21H36N8O3/c22-11-5-4-9-17(29-19(31)15(23)13-14-7-2-1-3-8-14)20(32)28-16(18(24)30)10-6-12-27-21(25)26/h1-3,7-8,15-17H,4-6,9-13,22-23H2,(H2,24,30)(H,28,32)(H,29,31)(H4,25,26,27)/t15-,16-,17-/m0/s1
InChIKey
IDYQDUQBNJHKDG-ULQDDVLXSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.29105 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.29833 208.0
[M+Na]+ 471.28027 203.4
[M-H]- 447.28377 208.6
[M+NH4]+ 466.32487 212.7
[M+K]+ 487.25421 204.3
[M+H-H2O]+ 431.28831 196.7
[M+HCOO]- 493.28925 229.3
[M+CH3COO]- 507.30490 256.8
[M+Na-2H]- 469.26572 200.9
[M]+ 448.29050 200.0
[M]- 448.29160 200.0
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

No patent data available for this compound.