145594-63-4 (C19H22N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C([C@H](C(=C(N1)C)C(=O)OC[C@@H](C)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C19H22N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,17,20,22H,9H2,1-4H3/t10-,17-/m1/s1

InChIKey

ZRMYVWHQZOHYKR-BMLIUANNSA-N

Compound name

5-O-[(2R)-2-hydroxypropyl] 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-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]+	391.149976	188.1
[M+Na]+	413.131918	192.3
[M-H]-	389.135424	190.9
[M+NH4]+	408.176523	195.7
[M+K]+	429.105858	186.0
[M+H-H2O]+	373.139960	184.1
[M+HCOO]-	435.140901	204.3
[M+CH3COO]-	449.156551	212.2
[M+Na-2H]-	411.117366	187.3
[M]+	390.14215142	188.5
[M]-	390.14324858	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.149976

188.1

[M+Na]+

413.131918

192.3

[M-H]-

389.135424

190.9

[M+NH4]+

408.176523

195.7

[M+K]+

429.105858

186.0

[M+H-H2O]+

373.139960

184.1

[M+HCOO]-

435.140901

204.3

[M+CH3COO]-

449.156551

212.2

[M+Na-2H]-

411.117366

187.3

[M]+

390.14215142

188.5

[M]-

390.14324858

188.5

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

145594-63-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe