CID 69256407

Arg-his

Structural Information

Molecular Formula
C12H21N7O3
SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C12H21N7O3/c13-8(2-1-3-17-12(14)15)10(20)19-9(11(21)22)4-7-5-16-6-18-7/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)/t8-,9-/m0/s1
InChIKey
BNODVYXZAAXSHW-IUCAKERBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2714
Patents

311.1706 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17788 169.6
[M+Na]+ 334.15982 170.0
[M-H]- 310.16332 167.8
[M+NH4]+ 329.20442 179.4
[M+K]+ 350.13376 169.3
[M+H-H2O]+ 294.16786 159.7
[M+HCOO]- 356.16880 189.5
[M+CH3COO]- 370.18445 215.3
[M+Na-2H]- 332.14527 167.6
[M]+ 311.17005 162.5
[M]- 311.17115 162.5
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