CID 506805

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

Structural Information

Molecular Formula
C32H37ClN4O6
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=CC=CC=C3Cl)C)OCC4=CC=CC=C4
InChI
InChI=1S/C32H37ClN4O6/c1-5-22(17-38)34-30(39)26-15-23(42-18-21-11-7-6-8-12-21)16-37(26)32(41)28(19(2)3)35-31(40)27-20(4)43-36-29(27)24-13-9-10-14-25(24)33/h6-14,17,19,22-23,26,28H,5,15-16,18H2,1-4H3,(H,34,39)(H,35,40)/t22-,23+,26-,28-/m0/s1
InChIKey
QRKRKHNIACNXSF-JQTNDCLKSA-N
Compound name
3-(2-chlorophenyl)-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

608.2402 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.24748 246.7
[M+Na]+ 631.22942 246.7
[M-H]- 607.23292 257.4
[M+NH4]+ 626.27402 247.6
[M+K]+ 647.20336 244.5
[M+H-H2O]+ 591.23746 236.7
[M+HCOO]- 653.23840 256.2
[M+CH3COO]- 667.25405 265.2
[M+Na-2H]- 629.21487 235.9
[M]+ 608.23965 252.3
[M]- 608.24075 252.3
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.