CID 3080520

128506-04-7

Structural Information

Molecular Formula
C27H32N3O7P
SMILES
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCNC4=CC=CC=C4
InChI
InChI=1S/C27H32N3O7P/c1-18-23(26(31)35-14-13-28-21-10-6-5-7-11-21)24(20-9-8-12-22(15-20)30(32)33)25(19(2)29-18)38(34)36-16-27(3,4)17-37-38/h5-12,15,24,28-29H,13-14,16-17H2,1-4H3
InChIKey
BFXGSGGPZVARNU-UHFFFAOYSA-N
Compound name
2-anilinoethyl 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

541.1978 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.20508 229.3
[M+Na]+ 564.18702 230.6
[M-H]- 540.19052 238.5
[M+NH4]+ 559.23162 231.6
[M+K]+ 580.16096 226.2
[M+H-H2O]+ 524.19506 219.2
[M+HCOO]- 586.19600 247.6
[M+CH3COO]- 600.21165 244.2
[M+Na-2H]- 562.17247 230.0
[M]+ 541.19725 228.0
[M]- 541.19835 228.0
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.