CID 7408079

Ala-ile

Structural Information

Molecular Formula
C9H18N2O3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)N
InChI
InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1
InChIKey
ZSOICJZJSRWNHX-ACZMJKKPSA-N
Compound name
(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1749
Patents

202.13174 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.13902 148.7
[M+Na]+ 225.12096 153.1
[M+NH4]+ 220.16556 153.0
[M+K]+ 241.09490 152.3
[M-H]- 201.12446 145.7
[M+Na-2H]- 223.10641 147.7
[M]+ 202.13119 147.6
[M]- 202.13229 147.6
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