CID 500743

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

Structural Information

Molecular Formula
C35H48N4O8
SMILES
CC(C)C1=NC2=C(C=CC(=C2)OC)C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(C[C@@H]4C=C)C(=O)O
InChI
InChI=1S/C35H48N4O8/c1-11-20-17-35(20,31(42)43)38-29(40)26-15-22(18-39(26)30(41)28(33(4,5)6)37-32(44)47-34(7,8)9)46-27-16-24(19(2)3)36-25-14-21(45-10)12-13-23(25)27/h11-14,16,19-20,22,26,28H,1,15,17-18H2,2-10H3,(H,37,44)(H,38,40)(H,42,43)/t20-,22+,26-,28+,35?/m0/s1
InChIKey
LCZHMPWQDKPYLD-ROKMPYLISA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-propan-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3472 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35448 245.6
[M+Na]+ 675.33642 246.1
[M-H]- 651.33992 251.1
[M+NH4]+ 670.38102 242.6
[M+K]+ 691.31036 244.7
[M+H-H2O]+ 635.34446 241.4
[M+HCOO]- 697.34540 251.7
[M+CH3COO]- 711.36105 275.2
[M+Na-2H]- 673.32187 241.1
[M]+ 652.34665 253.7
[M]- 652.34775 253.7
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.