CID 11318905

Trofinetide

Structural Information

Molecular Formula
C13H21N3O6
SMILES
C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1
InChIKey
BUSXWGRAOZQTEY-SDBXPKJASA-N
Compound name
(2S)-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

24
References

248
Patents

315.14304 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15032 171.4
[M+Na]+ 338.13226 172.3
[M+NH4]+ 333.17686 173.8
[M+K]+ 354.10620 173.7
[M-H]- 314.13576 166.3
[M+Na-2H]- 336.11771 169.4
[M]+ 315.14249 168.9
[M]- 315.14359 168.9
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