CID 7010532

Val-ile

Structural Information

Molecular Formula
C11H22N2O3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKey
PNVLWFYAPWAQMU-CIUDSAMLSA-N
Compound name
(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1583
Patents

230.16304 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.17032 159.1
[M+Na]+ 253.15226 161.3
[M-H]- 229.15576 156.8
[M+NH4]+ 248.19686 175.0
[M+K]+ 269.12620 161.9
[M+H-H2O]+ 213.16030 153.1
[M+HCOO]- 275.16124 176.2
[M+CH3COO]- 289.17689 198.1
[M+Na-2H]- 251.13771 154.6
[M]+ 230.16249 156.5
[M]- 230.16359 156.5
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