CID 3007783

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[(2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H49N5O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)NC(=O)[C@H](C6CCCCC6)NC(=O)C
InChI
InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33-,35+,36+,41-/m1/s1
InChIKey
RIZVGEMZBPEENZ-OKBJETEFSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

723.3632 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.37048 248.3
[M+Na]+ 746.35242 242.9
[M-H]- 722.35592 257.0
[M+NH4]+ 741.39702 239.8
[M+K]+ 762.32636 241.2
[M+H-H2O]+ 706.36046 240.9
[M+HCOO]- 768.36140 253.5
[M+CH3COO]- 782.37705 288.7
[M+Na-2H]- 744.33787 240.0
[M]+ 723.36265 246.3
[M]- 723.36375 246.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.