CID 500672

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

Structural Information

Molecular Formula
C30H39ClN4O7
SMILES
CC(C)(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/C30H39ClN4O7/c1-28(2,3)23(33-27(40)42-29(4,5)6)25(37)35-16-18(15-21(35)24(36)34-30(26(38)39)11-7-12-30)41-22-10-13-32-20-14-17(31)8-9-19(20)22/h8-10,13-14,18,21,23H,7,11-12,15-16H2,1-6H3,(H,33,40)(H,34,36)(H,38,39)/t18-,21+,23-/m1/s1
InChIKey
DTTJSOUHEAQAEC-RZFNWQHOSA-N
Compound name
1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-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

602.25073 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.25801 243.5
[M+Na]+ 625.23995 240.9
[M-H]- 601.24345 248.1
[M+NH4]+ 620.28455 240.4
[M+K]+ 641.21389 243.7
[M+H-H2O]+ 585.24799 230.5
[M+HCOO]- 647.24893 245.3
[M+CH3COO]- 661.26458 261.0
[M+Na-2H]- 623.22540 239.5
[M]+ 602.25018 254.6
[M]- 602.25128 254.6
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.