CID 7408623

Dtxsid40657577

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]+ 309.155746 169.6
[M+Na]+ 331.137688 171.0
[M-H]- 307.141194 172.0
[M+NH4]+ 326.182293 181.6
[M+K]+ 347.111628 166.7
[M+H-H2O]+ 291.145730 166.4
[M+HCOO]- 353.146671 191.8
[M+CH3COO]- 367.162321 207.8
[M+Na-2H]- 329.123136 169.8
[M]+ 308.14792142 165.1
[M]- 308.14901858 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.