CID 6483187

(1r,2s)-1-[[(4r)-1-[(2s)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[2-[2-(cyclopentylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H52N6O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)NC6CCCC6)NC(=O)OC7CCCC7
InChI
InChI=1S/C41H52N6O8S/c1-6-23-20-41(23,37(50)51)46-35(48)32-18-27(21-47(32)36(49)34(40(2,3)4)45-39(52)55-25-13-9-10-14-25)54-33-19-30(43-29-17-26(53-5)15-16-28(29)33)31-22-56-38(44-31)42-24-11-7-8-12-24/h6,15-17,19,22-25,27,32,34H,1,7-14,18,20-21H2,2-5H3,(H,42,44)(H,45,52)(H,46,48)(H,50,51)/t23-,27-,32?,34-,41-/m1/s1
InChIKey
UWMGFHUWDQBIDO-IAQJKSGZSA-N
Compound name
(1R,2S)-1-[[(4R)-4-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.35675 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.36403 244.0
[M+Na]+ 811.34597 255.2
[M-H]- 787.34947 246.9
[M+NH4]+ 806.39057 249.1
[M+K]+ 827.31991 253.0
[M+H-H2O]+ 771.35401 221.9
[M+HCOO]- 833.35495 250.3
[M+CH3COO]- 847.37060 253.5
[M+Na-2H]- 809.33142 253.9
[M]+ 788.35620 271.6
[M]- 788.35730 271.6
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.