CID 508824

2-amino-n-[2-[[(3r)-1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3,4,5-trimethoxy-benzamide

Structural Information

Molecular Formula
C22H31N5O6
SMILES
CC1=C(C(=NO1)C)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=C(C(=C3N)OC)OC)OC
InChI
InChI=1S/C22H31N5O6/c1-12-16(13(2)33-26-12)11-27-7-6-14(10-27)25-18(28)9-24-22(29)15-8-17(30-3)20(31-4)21(32-5)19(15)23/h8,14H,6-7,9-11,23H2,1-5H3,(H,24,29)(H,25,28)/t14-/m1/s1
InChIKey
NNSWNTASUQSRFP-CQSZACIVSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.22745 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.23473 210.5
[M+Na]+ 484.21667 214.7
[M-H]- 460.22017 219.1
[M+NH4]+ 479.26127 217.6
[M+K]+ 500.19061 214.1
[M+H-H2O]+ 444.22471 201.1
[M+HCOO]- 506.22565 230.4
[M+CH3COO]- 520.24130 243.6
[M+Na-2H]- 482.20212 205.3
[M]+ 461.22690 215.6
[M]- 461.22800 215.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.