PubChemLite - 2247103-13-3 (C23H21N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(CN1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=NN2)C(=O)O)C

InChI

InChI=1S/C23H21N3O4/c1-23(2)20-17(19(21(27)28)24-25-20)11-26(23)22(29)30-12-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10,18H,11-12H2,1-2H3,(H,24,25)(H,27,28)

InChIKey

VMTJFJOGQGUMGR-UHFFFAOYSA-N

Compound name

5-(9H-fluoren-9-ylmethoxycarbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazole-3-carboxylic acid

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]+	404.16048	197.0
[M+Na]+	426.14242	205.6
[M-H]-	402.14592	201.9
[M+NH4]+	421.18702	212.7
[M+K]+	442.11636	200.0
[M+H-H2O]+	386.15046	190.0
[M+HCOO]-	448.15140	210.5
[M+CH3COO]-	462.16705	206.0
[M+Na-2H]-	424.12787	193.9
[M]+	403.15265	199.8
[M]-	403.15375	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16048

197.0

[M+Na]+

426.14242

205.6

[M-H]-

402.14592

201.9

[M+NH4]+

421.18702

212.7

[M+K]+

442.11636

200.0

[M+H-H2O]+

386.15046

190.0

[M+HCOO]-

448.15140

210.5

[M+CH3COO]-

462.16705

206.0

[M+Na-2H]-

424.12787

193.9

[M]+

403.15265

199.8

[M]-

403.15375

199.8

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

2247103-13-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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