CID 500749

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

Structural Information

Molecular Formula
C39H52N6O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)NC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H52N6O8S/c1-12-21-18-39(21,33(48)49)43-31(46)28-16-23(19-45(28)32(47)30(36(2,3)4)42-35(50)53-38(8,9)10)52-29-17-26(27-20-54-34(41-27)44-37(5,6)7)40-25-15-22(51-11)13-14-24(25)29/h12-15,17,20-21,23,28,30H,1,16,18-19H2,2-11H3,(H,41,44)(H,42,50)(H,43,46)(H,48,49)/t21-,23+,28-,30+,39?/m0/s1
InChIKey
OPRVYFQOZLEDBP-JXIQFPIASA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-[2-(tert-butylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.35675 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.36403 237.0
[M+Na]+ 787.34597 249.3
[M-H]- 763.34947 239.1
[M+NH4]+ 782.39057 242.0
[M+K]+ 803.31991 236.6
[M+H-H2O]+ 747.35401 216.1
[M+HCOO]- 809.35495 243.6
[M+CH3COO]- 823.37060 291.1
[M+Na-2H]- 785.33142 253.1
[M]+ 764.35620 266.7
[M]- 764.35730 266.7
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.