CID 452611

Rifotironin

Structural Information

Molecular Formula
C16H22N6O4
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=NC=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N
InChI
InChI=1S/C16H22N6O4/c17-14(24)11-2-1-7-22(11)16(26)10(8-12-18-5-6-19-12)21-15(25)9-3-4-13(23)20-9/h5-6,9-11H,1-4,7-8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t9-,10-,11-/m0/s1
InChIKey
BSAPSHRFTPLHGL-DCAQKATOSA-N
Compound name
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.17026 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17754 182.1
[M+Na]+ 385.15948 182.6
[M-H]- 361.16298 184.3
[M+NH4]+ 380.20408 191.0
[M+K]+ 401.13342 180.6
[M+H-H2O]+ 345.16752 172.6
[M+HCOO]- 407.16846 194.8
[M+CH3COO]- 421.18411 212.1
[M+Na-2H]- 383.14493 174.5
[M]+ 362.16971 173.7
[M]- 362.17081 173.7
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

No patent data available for this compound.