PubChemLite - Fr172516 (C31H36F3N3O9)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OC[C@H](CNCCCCOC2=C(C=C(C=C2)[N+](=O)[O-])C3C(=C(NC(=C3C(=O)OC)C(F)(F)F)C)C(=O)OC)O

InChI

InChI=1S/C31H36F3N3O9/c1-18-9-5-6-10-23(18)46-17-21(38)16-35-13-7-8-14-45-24-12-11-20(37(41)42)15-22(24)26-25(29(39)43-3)19(2)36-28(31(32,33)34)27(26)30(40)44-4/h5-6,9-12,15,21,26,35-36,38H,7-8,13-14,16-17H2,1-4H3/t21-,26?/m0/s1

InChIKey

PHIYDPFPGBQDSM-GVNKFJBHSA-N

Compound name

dimethyl 4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	652.24764	250.4
[M+Na]+	674.22958	249.9
[M-H]-	650.23308	251.2
[M+NH4]+	669.27418	230.6
[M+K]+	690.20352	243.3
[M+H-H2O]+	634.23762	240.4
[M+HCOO]-	696.23856	239.6
[M+CH3COO]-	710.25421	262.6
[M+Na-2H]-	672.21503	247.0
[M]+	651.23981	250.7
[M]-	651.24091	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.24764

250.4

[M+Na]+

674.22958

249.9

[M-H]-

650.23308

251.2

[M+NH4]+

669.27418

230.6

[M+K]+

690.20352

243.3

[M+H-H2O]+

634.23762

240.4

[M+HCOO]-

696.23856

239.6

[M+CH3COO]-

710.25421

262.6

[M+Na-2H]-

672.21503

247.0

[M]+

651.23981

250.7

[M]-

651.24091

250.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fr172516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe