CID 500671

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

Structural Information

Molecular Formula
C29H37ClN4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CCC2)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H37ClN4O7/c1-16(2)23(32-27(39)41-28(3,4)5)25(36)34-15-18(14-21(34)24(35)33-29(26(37)38)10-6-11-29)40-22-9-12-31-20-13-17(30)7-8-19(20)22/h7-9,12-13,16,18,21,23H,6,10-11,14-15H2,1-5H3,(H,32,39)(H,33,35)(H,37,38)/t18-,21+,23+/m1/s1
InChIKey
CNVVXALTMDRHGK-JZWVFAODSA-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]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.2351 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24238 239.9
[M+Na]+ 611.22432 237.2
[M-H]- 587.22782 244.5
[M+NH4]+ 606.26892 237.1
[M+K]+ 627.19826 239.9
[M+H-H2O]+ 571.23236 226.4
[M+HCOO]- 633.23330 242.6
[M+CH3COO]- 647.24895 259.4
[M+Na-2H]- 609.20977 233.6
[M]+ 588.23455 250.8
[M]- 588.23565 250.8
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.