CID 6336069

Dhp-218

Structural Information

Molecular Formula
C18H21N2O7P
SMILES
CC1=C(C(C(=C(N1)C)P2(=O)OCCCO2)C3=CC=CC=C3[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C18H21N2O7P/c1-11-15(18(21)25-3)16(13-7-4-5-8-14(13)20(22)23)17(12(2)19-11)28(24)26-9-6-10-27-28/h4-5,7-8,16,19H,6,9-10H2,1-3H3
InChIKey
GSWINTXYUFHJGW-UHFFFAOYSA-N
Compound name
methyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

92
Patents

408.10864 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11592 193.0
[M+Na]+ 431.09786 196.9
[M-H]- 407.10136 200.1
[M+NH4]+ 426.14246 199.8
[M+K]+ 447.07180 193.0
[M+H-H2O]+ 391.10590 185.7
[M+HCOO]- 453.10684 212.9
[M+CH3COO]- 467.12249 215.4
[M+Na-2H]- 429.08331 194.6
[M]+ 408.10809 191.7
[M]- 408.10919 191.7
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