CID 500769

(2r)-1-[[(2s,4r)-1-[(2s)-2-(benzylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H45N5O7
SMILES
CC(C)(C)[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)NC(=O)NCC6=CC=CC=C6
InChI
InChI=1S/C41H45N5O7/c1-6-27-22-41(27,38(49)50)45-36(47)33-20-29(24-46(33)37(48)35(40(2,3)4)44-39(51)42-23-25-13-9-7-10-14-25)53-34-21-31(26-15-11-8-12-16-26)43-32-19-28(52-5)17-18-30(32)34/h6-19,21,27,29,33,35H,1,20,22-24H2,2-5H3,(H,45,47)(H,49,50)(H2,42,44,51)/t27-,29+,33-,35+,41?/m0/s1
InChIKey
PTANRJLRHDCTSV-WVONORHUSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(benzylcarbamoylamino)-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

719.3319 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.33918 254.2
[M+Na]+ 742.32112 252.8
[M-H]- 718.32462 264.7
[M+NH4]+ 737.36572 246.7
[M+K]+ 758.29506 250.2
[M+H-H2O]+ 702.32916 245.8
[M+HCOO]- 764.33010 264.2
[M+CH3COO]- 778.34575 286.4
[M+Na-2H]- 740.30657 251.3
[M]+ 719.33135 257.7
[M]- 719.33245 257.7
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.