CID 6483188

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

Structural Information

Molecular Formula
C40H50N6O8S
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)NC6CCC6)NC(=O)OC7CCCC7
InChI
InChI=1S/C40H50N6O8S/c1-6-22-19-40(22,36(49)50)45-34(47)31-17-26(20-46(31)35(48)33(39(2,3)4)44-38(51)54-24-12-7-8-13-24)53-32-18-29(42-28-16-25(52-5)14-15-27(28)32)30-21-55-37(43-30)41-23-10-9-11-23/h6,14-16,18,21-24,26,31,33H,1,7-13,17,19-20H2,2-5H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/t22-,26-,31?,33-,40-/m1/s1
InChIKey
JIGPOBRCPGYQRI-LMMGZUJFSA-N
Compound name
(1R,2S)-1-[[(4R)-4-[2-[2-(cyclobutylamino)-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

774.34106 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.34834 248.6
[M+Na]+ 797.33028 259.0
[M-H]- 773.33378 250.1
[M+NH4]+ 792.37488 252.9
[M+K]+ 813.30422 253.1
[M+H-H2O]+ 757.33832 226.4
[M+HCOO]- 819.33926 254.0
[M+CH3COO]- 833.35491 289.5
[M+Na-2H]- 795.31573 260.2
[M]+ 774.34051 275.1
[M]- 774.34161 275.1
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.