CID 500676

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

Structural Information

Molecular Formula
C39H50N4O8
SMILES
CCC1CCC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C39H50N4O8/c1-9-24-17-18-39(24,35(46)47)42-33(44)30-20-26(22-43(30)34(45)32(37(2,3)4)41-36(48)51-38(5,6)7)50-31-21-28(23-13-11-10-12-14-23)40-29-19-25(49-8)15-16-27(29)31/h10-16,19,21,24,26,30,32H,9,17-18,20,22H2,1-8H3,(H,41,48)(H,42,44)(H,46,47)/t24?,26-,30+,32-,39?/m1/s1
InChIKey
GEEDEDAXFZXZRJ-XNISKSKISA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.36285 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.37013 273.4
[M+Na]+ 725.35207 267.5
[M-H]- 701.35557 280.0
[M+NH4]+ 720.39667 264.5
[M+K]+ 741.32601 272.3
[M+H-H2O]+ 685.36011 257.4
[M+HCOO]- 747.36105 276.9
[M+CH3COO]- 761.37670 283.4
[M+Na-2H]- 723.33752 266.8
[M]+ 702.36230 283.9
[M]- 702.36340 283.9
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.