CID 14539800

Rapastinel

Structural Information

Molecular Formula
C18H31N5O6
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

compound 2d structure
3
Annotation Hits

50
References

944
Patents

413.22745 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe