PubChemLite - 104060-12-0 (C27H30N2O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)OCC(CO)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C27H30N2O9/c1-16-23(26(32)36-3)25(19-5-4-6-20(13-19)29(34)35)24(17(2)28-16)27(33)37-12-11-18-7-9-22(10-8-18)38-15-21(31)14-30/h4-10,13,21,25,28,30-31H,11-12,14-15H2,1-3H3

InChIKey

QLNAYPDWIWUVHP-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(2,3-dihydroxypropoxy)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-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]+	527.20238	223.0
[M+Na]+	549.18432	223.5
[M-H]-	525.18782	226.7
[M+NH4]+	544.22892	223.2
[M+K]+	565.15826	216.9
[M+H-H2O]+	509.19236	216.1
[M+HCOO]-	571.19330	236.0
[M+CH3COO]-	585.20895	235.5
[M+Na-2H]-	547.16977	220.4
[M]+	526.19455	224.4
[M]-	526.19565	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20238

223.0

[M+Na]+

549.18432

223.5

[M-H]-

525.18782

226.7

[M+NH4]+

544.22892

223.2

[M+K]+

565.15826

216.9

[M+H-H2O]+

509.19236

216.1

[M+HCOO]-

571.19330

236.0

[M+CH3COO]-

585.20895

235.5

[M+Na-2H]-

547.16977

220.4

[M]+

526.19455

224.4

[M]-

526.19565

224.4

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

104060-12-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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