CID 122114

Cbiol_001890

Structural Information

Molecular Formula
C17H18N4O5
SMILES
CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C
InChI
InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1
InChIKey
LYFZEFDZKPJBJK-AWEZNQCLSA-N
Compound name
propan-2-yl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

74
References

0
Patents

358.12772 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13500 182.0
[M+Na]+ 381.11694 189.6
[M-H]- 357.12044 186.4
[M+NH4]+ 376.16154 190.7
[M+K]+ 397.09088 182.8
[M+H-H2O]+ 341.12498 177.3
[M+HCOO]- 403.12592 199.0
[M+CH3COO]- 417.14157 208.2
[M+Na-2H]- 379.10239 185.8
[M]+ 358.12717 184.3
[M]- 358.12827 184.3
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