CID 15956232

L-norvalinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-(4r)-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]prolyl-n1-(methylsulfonyl)-

Structural Information

Molecular Formula
C37H49N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C)NC(=O)C1CC(CN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C37H49N5O9S/c1-9-13-27(33(43)41-52(8,47)48)39-34(44)30-19-25(21-42(30)35(45)32(22(2)3)40-36(46)51-37(4,5)6)50-31-20-28(23-14-11-10-12-15-23)38-29-18-24(49-7)16-17-26(29)31/h10-12,14-18,20,22,25,27,30,32H,9,13,19,21H2,1-8H3,(H,39,44)(H,40,46)(H,41,43)/t25?,27-,30?,32-/m0/s1
InChIKey
BBCXNFZCUPQPKD-COVJULGTSA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[(2S)-1-(methanesulfonamido)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.3251 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.33238 265.1
[M+Na]+ 762.31432 259.8
[M-H]- 738.31782 270.6
[M+NH4]+ 757.35892 260.0
[M+K]+ 778.28826 262.0
[M+H-H2O]+ 722.32236 256.4
[M+HCOO]- 784.32330 268.6
[M+CH3COO]- 798.33895 290.9
[M+Na-2H]- 760.29977 273.1
[M]+ 739.32455 287.1
[M]- 739.32565 287.1
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.