CID 96818

1655-49-8

Structural Information

Molecular Formula
C18H18N6O10
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)/t15-/m0/s1
InChIKey
XFVSVNWYIWINEC-HNNXBMFYSA-N
Compound name
(2S)-2,6-bis(2,4-dinitroanilino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

25
Patents

478.10843 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11571 198.1
[M+Na]+ 501.09765 201.7
[M+NH4]+ 496.14225 205.7
[M+K]+ 517.07159 210.5
[M-H]- 477.10115 195.7
[M+Na-2H]- 499.08310 193.9
[M]+ 478.10788 199.9
[M]- 478.10898 199.9
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