CID 506810

L-prolinamide, n-[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C32H36Cl2N4O6
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=C2C3=C(C=CC=C3Cl)Cl)C)OCC4=CC=CC=C4
InChI
InChI=1S/C32H36Cl2N4O6/c1-5-21(16-39)35-30(40)25-14-22(43-17-20-10-7-6-8-11-20)15-38(25)32(42)28(18(2)3)36-31(41)26-19(4)44-37-29(26)27-23(33)12-9-13-24(27)34/h6-13,16,18,21-22,25,28H,5,14-15,17H2,1-4H3,(H,35,40)(H,36,41)/t21-,22+,25-,28-/m0/s1
InChIKey
BJRRUWVBOKVTEY-SVAWTBLWSA-N
Compound name
3-(2,6-dichlorophenyl)-5-methyl-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

642.2012 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.20848 251.9
[M+Na]+ 665.19042 253.3
[M-H]- 641.19392 262.5
[M+NH4]+ 660.23502 252.6
[M+K]+ 681.16436 250.3
[M+H-H2O]+ 625.19846 242.8
[M+HCOO]- 687.19940 256.7
[M+CH3COO]- 701.21505 269.4
[M+Na-2H]- 663.17587 240.1
[M]+ 642.20065 259.7
[M]- 642.20175 259.7
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.