PubChemLite - Cbmicro_006216 (C32H25N3O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1CC2=C(C=CC(=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O)OC)C)[N+](=O)[O-]

InChI

InChI=1S/C32H25N3O9/c1-16-28(35(40)41)17(2)34(33-16)15-19-14-18(12-13-22(19)42-3)25(26-29(36)20-8-4-6-10-23(20)43-31(26)38)27-30(37)21-9-5-7-11-24(21)44-32(27)39/h4-14,25,36-37H,15H2,1-3H3

InChIKey

SOILAVGWNOUQNA-UHFFFAOYSA-N

Compound name

3-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

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]+	596.16634	245.1
[M+Na]+	618.14828	251.6
[M-H]-	594.15178	257.7
[M+NH4]+	613.19288	242.7
[M+K]+	634.12222	245.7
[M+H-H2O]+	578.15632	235.8
[M+HCOO]-	640.15726	258.7
[M+CH3COO]-	654.17291	254.5
[M+Na-2H]-	616.13373	246.4
[M]+	595.15851	252.2
[M]-	595.15961	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.16634

245.1

[M+Na]+

618.14828

251.6

[M-H]-

594.15178

257.7

[M+NH4]+

613.19288

242.7

[M+K]+

634.12222

245.7

[M+H-H2O]+

578.15632

235.8

[M+HCOO]-

640.15726

258.7

[M+CH3COO]-

654.17291

254.5

[M+Na-2H]-

616.13373

246.4

[M]+

595.15851

252.2

[M]-

595.15961

252.2

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

Cbmicro_006216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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