Nt-0796 (C23H27N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)[C@@H](CC1=NC=CC=N1)OC(=O)NC2=C3CCCC3=CC4=C2CCC4

InChI

InChI=1S/C23H27N3O4/c1-14(2)29-22(27)19(13-20-24-10-5-11-25-20)30-23(28)26-21-17-8-3-6-15(17)12-16-7-4-9-18(16)21/h5,10-12,14,19H,3-4,6-9,13H2,1-2H3,(H,26,28)/t19-/m1/s1

InChIKey

UMUQEMHROZVOTF-LJQANCHMSA-N

Compound name

propan-2-yl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate

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]+	410.207436	198.5
[M+Na]+	432.189378	200.8
[M-H]-	408.192884	203.6
[M+NH4]+	427.233983	210.7
[M+K]+	448.163318	198.1
[M+H-H2O]+	392.197420	189.6
[M+HCOO]-	454.198361	213.4
[M+CH3COO]-	468.214011	225.5
[M+Na-2H]-	430.174826	195.5
[M]+	409.19961142	199.6
[M]-	409.20070858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.207436

198.5

[M+Na]+

432.189378

200.8

[M-H]-

408.192884

203.6

[M+NH4]+

427.233983

210.7

[M+K]+

448.163318

198.1

[M+H-H2O]+

392.197420

189.6

[M+HCOO]-

454.198361

213.4

[M+CH3COO]-

468.214011

225.5

[M+Na-2H]-

430.174826

195.5

[M]+

409.19961142

199.6

[M]-

409.20070858

199.6

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

Nt-0796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe