PubChemLite - G000aqh3zz (C22H24N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)N[C@H]1CC2(C3=C(C=CC(=C3)C#N)N(C2(C1)O)CC4=CC=CC=N4)O

InChI

InChI=1S/C22H24N4O4/c1-14(2)30-20(27)25-17-10-21(28)18-9-15(12-23)6-7-19(18)26(22(21,29)11-17)13-16-5-3-4-8-24-16/h3-9,14,17,28-29H,10-11,13H2,1-2H3,(H,25,27)/t17-,21?,22?/m0/s1

InChIKey

PGOWXQHSMFTDQD-YTXWROIDSA-N

Compound name

propan-2-yl N-[(2S)-7-cyano-3a,8b-dihydroxy-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]+	409.18703	199.2
[M+Na]+	431.16897	208.8
[M-H]-	407.17247	201.2
[M+NH4]+	426.21357	213.0
[M+K]+	447.14291	199.7
[M+H-H2O]+	391.17701	185.3
[M+HCOO]-	453.17795	210.3
[M+CH3COO]-	467.19360	205.9
[M+Na-2H]-	429.15442	198.9
[M]+	408.17920	194.7
[M]-	408.18030	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18703

199.2

[M+Na]+

431.16897

208.8

[M-H]-

407.17247

201.2

[M+NH4]+

426.21357

213.0

[M+K]+

447.14291

199.7

[M+H-H2O]+

391.17701

185.3

[M+HCOO]-

453.17795

210.3

[M+CH3COO]-

467.19360

205.9

[M+Na-2H]-

429.15442

198.9

[M]+

408.17920

194.7

[M]-

408.18030

194.7

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

G000aqh3zz

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe