CID 3072941

145194-49-6

Structural Information

Molecular Formula
C21H27N2O8P
SMILES
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCO
InChI
InChI=1S/C21H27N2O8P/c1-13-17(20(25)29-9-8-24)18(15-6-5-7-16(10-15)23(26)27)19(14(2)22-13)32(28)30-11-21(3,4)12-31-32/h5-7,10,18,22,24H,8-9,11-12H2,1-4H3
InChIKey
JXJPWXHQYJJLNA-UHFFFAOYSA-N
Compound name
2-hydroxyethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1505 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.15778 206.5
[M+Na]+ 489.13972 210.2
[M-H]- 465.14322 212.4
[M+NH4]+ 484.18432 212.5
[M+K]+ 505.11366 206.6
[M+H-H2O]+ 449.14776 199.9
[M+HCOO]- 511.14870 224.0
[M+CH3COO]- 525.16435 225.2
[M+Na-2H]- 487.12517 208.1
[M]+ 466.14995 206.9
[M]- 466.15105 206.9
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.