CID 7021871

His-val

Structural Information

Molecular Formula
C11H18N4O3
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C11H18N4O3/c1-6(2)9(11(17)18)15-10(16)8(12)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
VLDVBZICYBVQHB-IUCAKERBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2221
Patents

254.1379 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.145176 160.4
[M+Na]+ 277.127118 163.1
[M-H]- 253.130624 158.0
[M+NH4]+ 272.171723 173.4
[M+K]+ 293.101058 162.0
[M+H-H2O]+ 237.135160 152.3
[M+HCOO]- 299.136101 176.9
[M+CH3COO]- 313.151751 195.7
[M+Na-2H]- 275.112566 158.1
[M]+ 254.13735142 156.0
[M]- 254.13844858 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

literature stripe

Patent stripe

patents stripe