CID 500756

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

Structural Information

Molecular Formula
C39H48N4O7
SMILES
CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)C(C)(C)C
InChI
InChI=1S/C39H48N4O7/c1-9-24-20-39(24,36(47)48)42-34(45)30-18-26(22-43(30)35(46)33(38(5,6)7)41-32(44)21-37(2,3)4)50-31-19-28(23-13-11-10-12-14-23)40-29-17-25(49-8)15-16-27(29)31/h9-17,19,24,26,30,33H,1,18,20-22H2,2-8H3,(H,41,44)(H,42,45)(H,47,48)/t24-,26+,30-,33+,39?/m0/s1
InChIKey
MHJPQHMEFVSYGO-AFGVPDMZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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

684.3523 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.35958 253.2
[M+Na]+ 707.34152 253.1
[M-H]- 683.34502 261.2
[M+NH4]+ 702.38612 248.1
[M+K]+ 723.31546 250.5
[M+H-H2O]+ 667.34956 246.8
[M+HCOO]- 729.35050 260.0
[M+CH3COO]- 743.36615 280.0
[M+Na-2H]- 705.32697 249.3
[M]+ 684.35175 258.9
[M]- 684.35285 258.9
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.