PubChemLite - Pralnacasan (C26H29N5O7)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54

InChI

InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1

InChIKey

CXAGHAZMQSCAKJ-WAHHBDPQSA-N

Compound name

(4S,7S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

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]+	524.21398	223.1
[M+Na]+	546.19592	224.6
[M-H]-	522.19942	231.2
[M+NH4]+	541.24052	225.3
[M+K]+	562.16986	226.7
[M+H-H2O]+	506.20396	211.4
[M+HCOO]-	568.20490	231.7
[M+CH3COO]-	582.22055	249.8
[M+Na-2H]-	544.18137	219.4
[M]+	523.20615	218.0
[M]-	523.20725	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.21398

223.1

[M+Na]+

546.19592

224.6

[M-H]-

522.19942

231.2

[M+NH4]+

541.24052

225.3

[M+K]+

562.16986

226.7

[M+H-H2O]+

506.20396

211.4

[M+HCOO]-

568.20490

231.7

[M+CH3COO]-

582.22055

249.8

[M+Na-2H]-

544.18137

219.4

[M]+

523.20615

218.0

[M]-

523.20725

218.0

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

Pralnacasan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe