CID 7408623

108321-94-4

Structural Information

Molecular Formula
C14H20N4O4
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C14H20N4O4/c1-8(2)12(15)14(20)16-9(3)13(19)17-10-4-6-11(7-5-10)18(21)22/h4-9,12H,15H2,1-3H3,(H,16,20)(H,17,19)/t9-,12-/m0/s1
InChIKey
DNTVFNZXVHFNNL-CABZTGNLSA-N
Compound name
(2S)-2-amino-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.14847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.15575 169.6
[M+Na]+ 331.13769 171.0
[M-H]- 307.14119 172.0
[M+NH4]+ 326.18229 181.6
[M+K]+ 347.11163 166.7
[M+H-H2O]+ 291.14573 166.4
[M+HCOO]- 353.14667 191.8
[M+CH3COO]- 367.16232 207.8
[M+Na-2H]- 329.12314 169.8
[M]+ 308.14792 165.1
[M]- 308.14902 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.