CID 56991460

Asparaginyl-isoleucine

Structural Information

Molecular Formula
C10H19N3O4
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1
InChIKey
MQLZLIYPFDIDMZ-HAFWLYHUSA-N
Compound name
(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2278
Patents

245.13756 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14484 158.4
[M+Na]+ 268.12678 160.2
[M+NH4]+ 263.17138 160.8
[M+K]+ 284.10072 161.2
[M-H]- 244.13028 154.3
[M+Na-2H]- 266.11223 155.5
[M]+ 245.13701 156.4
[M]- 245.13811 156.4
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