CID 506806

L-prolinamide, n-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C27H36N4O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=C(ON=C2C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C27H36N4O6/c1-6-20(14-32)28-25(33)22-12-21(36-15-19-10-8-7-9-11-19)13-31(22)27(35)24(16(2)3)29-26(34)23-17(4)30-37-18(23)5/h7-11,14,16,20-22,24H,6,12-13,15H2,1-5H3,(H,28,33)(H,29,34)/t20-,21+,22-,24-/m0/s1
InChIKey
MIUXXOFXVMLVDR-KHUIQGCPSA-N
Compound name
3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2635 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.27078 225.9
[M+Na]+ 535.25272 225.7
[M-H]- 511.25622 233.4
[M+NH4]+ 530.29732 230.2
[M+K]+ 551.22666 225.6
[M+H-H2O]+ 495.26076 216.5
[M+HCOO]- 557.26170 240.3
[M+CH3COO]- 571.27735 250.5
[M+Na-2H]- 533.23817 216.3
[M]+ 512.26295 229.3
[M]- 512.26405 229.3
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.