2375268-26-9 (C23H21N3O4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=NN2C1)CNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C23H21N3O4/c27-22(28)21-19(25-26-11-5-10-20(21)26)12-24-23(29)30-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18H,5,10-13H2,(H,24,29)(H,27,28)

InChIKey

KEWBBYPJHMMVMT-UHFFFAOYSA-N

Compound name

2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]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]+	404.160476	193.1
[M+Na]+	426.142418	199.2
[M-H]-	402.145924	199.8
[M+NH4]+	421.187023	208.2
[M+K]+	442.116358	194.6
[M+H-H2O]+	386.150460	186.0
[M+HCOO]-	448.151401	210.5
[M+CH3COO]-	462.167051	202.3
[M+Na-2H]-	424.127866	191.3
[M]+	403.15265142	195.8
[M]-	403.15374858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.160476

193.1

[M+Na]+

426.142418

199.2

[M-H]-

402.145924

199.8

[M+NH4]+

421.187023

208.2

[M+K]+

442.116358

194.6

[M+H-H2O]+

386.150460

186.0

[M+HCOO]-

448.151401

210.5

[M+CH3COO]-

462.167051

202.3

[M+Na-2H]-

424.127866

191.3

[M]+

403.15265142

195.8

[M]-

403.15374858

195.8

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

2375268-26-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe