CID 7408563

H-his-arg-oh

Structural Information

Molecular Formula
C12H21N7O3
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C12H21N7O3/c13-8(4-7-5-16-6-18-7)10(20)19-9(11(21)22)2-1-3-17-12(14)15/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
NIKBMHGRNAPJFW-IUCAKERBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2278
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 170.2
[M+Na]+ 334.15982 170.0
[M+NH4]+ 329.20442 171.1
[M+K]+ 350.13376 173.0
[M-H]- 310.16332 167.5
[M+Na-2H]- 332.14527 168.7
[M]+ 311.17005 168.0
[M]- 311.17115 168.0
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

patents stripe