CID 500633

1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoyl}(2s,4r)-4-(7-chloro(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C28H35ClN4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H35ClN4O7/c1-15(2)22(31-26(38)40-27(3,4)5)24(35)33-14-17(13-20(33)23(34)32-28(9-10-28)25(36)37)39-21-8-11-30-19-12-16(29)6-7-18(19)21/h6-8,11-12,15,17,20,22H,9-10,13-14H2,1-5H3,(H,31,38)(H,32,34)(H,36,37)/t17-,20+,22+/m1/s1
InChIKey
MTWCDOOZHZJBMN-AGHHOFFYSA-N
Compound name
1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2194 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.22668 223.3
[M+Na]+ 597.20862 225.8
[M-H]- 573.21212 229.4
[M+NH4]+ 592.25322 223.9
[M+K]+ 613.18256 222.9
[M+H-H2O]+ 557.21666 218.6
[M+HCOO]- 619.21760 229.2
[M+CH3COO]- 633.23325 255.7
[M+Na-2H]- 595.19407 220.1
[M]+ 574.21885 230.6
[M]- 574.21995 230.6
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.