PubChemLite - Rapastinel (C18H31N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1

InChIKey

GIBQQARAXHVEGD-BSOLPCOYSA-N

Compound name

(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-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]+	414.23473	196.4
[M+Na]+	436.21667	193.2
[M-H]-	412.22017	196.2
[M+NH4]+	431.26127	203.6
[M+K]+	452.19061	194.8
[M+H-H2O]+	396.22471	188.8
[M+HCOO]-	458.22565	205.7
[M+CH3COO]-	472.24130	229.2
[M+Na-2H]-	434.20212	184.2
[M]+	413.22690	187.7
[M]-	413.22800	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.23473

196.4

[M+Na]+

436.21667

193.2

[M-H]-

412.22017

196.2

[M+NH4]+

431.26127

203.6

[M+K]+

452.19061

194.8

[M+H-H2O]+

396.22471

188.8

[M+HCOO]-

458.22565

205.7

[M+CH3COO]-

472.24130

229.2

[M+Na-2H]-

434.20212

184.2

[M]+

413.22690

187.7

[M]-

413.22800

187.7

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

Rapastinel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe