PubChemLite - Apimostinel (C25H37N5O6)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@@]2(CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O

InChI

InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1

InChIKey

DVBUEXCIEIAXPM-PJUQSVSOSA-N

Compound name

(2R)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-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]+	504.28166	216.0
[M+Na]+	526.26360	211.6
[M-H]-	502.26710	218.6
[M+NH4]+	521.30820	221.1
[M+K]+	542.23754	212.4
[M+H-H2O]+	486.27164	208.7
[M+HCOO]-	548.27258	224.4
[M+CH3COO]-	562.28823	245.0
[M+Na-2H]-	524.24905	204.9
[M]+	503.27383	208.1
[M]-	503.27493	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28166

216.0

[M+Na]+

526.26360

211.6

[M-H]-

502.26710

218.6

[M+NH4]+

521.30820

221.1

[M+K]+

542.23754

212.4

[M+H-H2O]+

486.27164

208.7

[M+HCOO]-

548.27258

224.4

[M+CH3COO]-

562.28823

245.0

[M+Na-2H]-

524.24905

204.9

[M]+

503.27383

208.1

[M]-

503.27493

208.1

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

Apimostinel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe