CID 9900065

His-ile

Structural Information

Molecular Formula
C12H20N4O3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1
InChIKey
IDXZDKMBEXLFMB-HGNGGELXSA-N
Compound name
(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1192
Patents

268.15353 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.160806 164.8
[M+Na]+ 291.142748 167.1
[M-H]- 267.146254 162.2
[M+NH4]+ 286.187353 177.3
[M+K]+ 307.116688 165.7
[M+H-H2O]+ 251.150790 156.6
[M+HCOO]- 313.151731 181.0
[M+CH3COO]- 327.167381 198.7
[M+Na-2H]- 289.128196 162.1
[M]+ 268.15298142 160.8
[M]- 268.15407858 160.8
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