Y0va78dqk5 (C22H22N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22N4O3/c1-13(2)29-22(28)25-18-10-17-16-9-14(11-23)6-7-19(16)26(20(17)21(18)27)12-15-5-3-4-8-24-15/h3-9,13,18,21,27H,10,12H2,1-2H3,(H,25,28)/t18-,21-/m0/s1

InChIKey

JYLZLLBMSMEHAN-RXVVDRJESA-N

Compound name

propan-2-yl N-[(2S,3S)-7-cyano-3-hydroxy-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	197.8
[M+Na]+	413.158418	207.7
[M-H]-	389.161924	201.0
[M+NH4]+	408.203023	209.4
[M+K]+	429.132358	199.4
[M+H-H2O]+	373.166460	182.6
[M+HCOO]-	435.167401	212.2
[M+CH3COO]-	449.183051	205.2
[M+Na-2H]-	411.143866	195.9
[M]+	390.16865142	195.3
[M]-	390.16974858	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.176476

197.8

[M+Na]+

413.158418

207.7

[M-H]-

389.161924

201.0

[M+NH4]+

408.203023

209.4

[M+K]+

429.132358

199.4

[M+H-H2O]+

373.166460

182.6

[M+HCOO]-

435.167401

212.2

[M+CH3COO]-

449.183051

205.2

[M+Na-2H]-

411.143866

195.9

[M]+

390.16865142

195.3

[M]-

390.16974858

195.3

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

Y0va78dqk5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe