Eom0g56h3z (C22H22N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CO)OC(=O)N[C@H]1CC2=C(C1)N(C3=C2C=C(C=C3)C#N)CC4=CC=CC=N4

InChI

InChI=1S/C22H22N4O3/c1-14(13-27)29-22(28)25-17-9-19-18-8-15(11-23)5-6-20(18)26(21(19)10-17)12-16-4-2-3-7-24-16/h2-8,14,17,27H,9-10,12-13H2,1H3,(H,25,28)/t14-,17+/m1/s1

InChIKey

FBKLHMXRQOSWPP-PBHICJAKSA-N

Compound name

[(2R)-1-hydroxypropan-2-yl] N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

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]+	391.176476	197.0
[M+Na]+	413.158418	206.1
[M-H]-	389.161924	199.8
[M+NH4]+	408.203023	208.2
[M+K]+	429.132358	197.6
[M+H-H2O]+	373.166460	181.4
[M+HCOO]-	435.167401	211.4
[M+CH3COO]-	449.183051	204.1
[M+Na-2H]-	411.143866	195.7
[M]+	390.16865142	194.1
[M]-	390.16974858	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.176476

197.0

[M+Na]+

413.158418

206.1

[M-H]-

389.161924

199.8

[M+NH4]+

408.203023

208.2

[M+K]+

429.132358

197.6

[M+H-H2O]+

373.166460

181.4

[M+HCOO]-

435.167401

211.4

[M+CH3COO]-

449.183051

204.1

[M+Na-2H]-

411.143866

195.7

[M]+

390.16865142

194.1

[M]-

390.16974858

194.1

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

Eom0g56h3z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe