CID 7408625

Val-his

Structural Information

Molecular Formula
C11H18N4O3
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N
InChI
InChI=1S/C11H18N4O3/c1-6(2)9(12)10(16)15-8(11(17)18)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
InChIKey
BNQVUHQWZGTIBX-IUCAKERBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2584
Patents

254.1379 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14518 160.4
[M+Na]+ 277.12712 163.1
[M-H]- 253.13062 158.0
[M+NH4]+ 272.17172 173.4
[M+K]+ 293.10106 162.0
[M+H-H2O]+ 237.13516 152.3
[M+HCOO]- 299.13610 176.9
[M+CH3COO]- 313.15175 195.7
[M+Na-2H]- 275.11257 158.1
[M]+ 254.13735 156.0
[M]- 254.13845 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.