CID 500717

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-{2-[2-(acetylamino)(1,3-thiazol-4-yl)]-7-(diethylamino)(4-quinolyloxy)}pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H53N7O8S
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)NC(=O)C)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C40H53N7O8S/c1-11-23-19-40(23,35(51)52)45-33(49)30-17-25(20-47(30)34(50)32(38(5,6)7)44-37(53)55-39(8,9)10)54-31-18-28(29-21-56-36(43-29)41-22(4)48)42-27-16-24(14-15-26(27)31)46(12-2)13-3/h11,14-16,18,21,23,25,30,32H,1,12-13,17,19-20H2,2-10H3,(H,44,53)(H,45,49)(H,51,52)(H,41,43,48)/t23-,25+,30-,32+,40?/m0/s1
InChIKey
JDZSSQXHFOISTH-DFTOPXFISA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-(diethylamino)quinolin-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

791.3676 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.37488 244.2
[M+Na]+ 814.35682 255.1
[M-H]- 790.36032 247.2
[M+NH4]+ 809.40142 249.4
[M+K]+ 830.33076 243.6
[M+H-H2O]+ 774.36486 222.9
[M+HCOO]- 836.36580 250.6
[M+CH3COO]- 850.38145 300.8
[M+Na-2H]- 812.34227 263.7
[M]+ 791.36705 279.2
[M]- 791.36815 279.2
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.