84456-45-1 (C18H25N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCN(CC1)C2=NC=CC=N2)NC(=O)C3C(O3)C(=O)O

InChI

InChI=1S/C18H25N5O5/c1-11(2)10-12(21-15(24)13-14(28-13)17(26)27)16(25)22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,11-14H,6-10H2,1-2H3,(H,21,24)(H,26,27)

InChIKey

RXSAQNDQVQSBLE-UHFFFAOYSA-N

Compound name

3-[[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-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]+	392.192856	198.7
[M+Na]+	414.174798	202.5
[M-H]-	390.178304	202.0
[M+NH4]+	409.219403	197.1
[M+K]+	430.148738	199.0
[M+H-H2O]+	374.182840	188.3
[M+HCOO]-	436.183781	208.4
[M+CH3COO]-	450.199431	223.1
[M+Na-2H]-	412.160246	196.0
[M]+	391.18503142	199.1
[M]-	391.18612858	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.192856

198.7

[M+Na]+

414.174798

202.5

[M-H]-

390.178304

202.0

[M+NH4]+

409.219403

197.1

[M+K]+

430.148738

199.0

[M+H-H2O]+

374.182840

188.3

[M+HCOO]-

436.183781

208.4

[M+CH3COO]-

450.199431

223.1

[M+Na-2H]-

412.160246

196.0

[M]+

391.18503142

199.1

[M]-

391.18612858

199.1

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

84456-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe