CID 485511

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[[2-[2-(acetylamino)-4-thiazolyl]-7-methoxy-4-quinolinyl]oxy]-n-[(1r)-2-ethenyl-1-(1-methylethenyl)cyclopropyl]-, (4r)-

Structural Information

Molecular Formula
C39H50N6O7S
SMILES
CC(=C)[C@]1(CC1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)NC(=O)C
InChI
InChI=1S/C39H50N6O7S/c1-12-23-18-39(23,21(2)3)44-33(47)30-16-25(19-45(30)34(48)32(37(5,6)7)43-36(49)52-38(8,9)10)51-31-17-28(29-20-53-35(42-29)40-22(4)46)41-27-15-24(50-11)13-14-26(27)31/h12-15,17,20,23,25,30,32H,1-2,16,18-19H2,3-11H3,(H,43,49)(H,44,47)(H,40,42,46)/t23?,25-,30+,32-,39+/m1/s1
InChIKey
NCLDRQRUGKRANM-ZSMRJPJUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-prop-1-en-2-ylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3462 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.35348 261.9
[M+Na]+ 769.33542 261.6
[M-H]- 745.33892 270.8
[M+NH4]+ 764.38002 256.4
[M+K]+ 785.30936 259.3
[M+H-H2O]+ 729.34346 258.5
[M+HCOO]- 791.34440 267.0
[M+CH3COO]- 805.36005 290.7
[M+Na-2H]- 767.32087 252.2
[M]+ 746.34565 272.8
[M]- 746.34675 272.8
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.