CID 5273378

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[(5-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C42H51N5O8
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=C3C(=CC=C4)OC)C5=CC=CC=C5)NC(=O)[C@H](C6CCCCC6)NC(=O)C
InChI
InChI=1S/C42H51N5O8/c1-6-28-22-42(28,41(52)53)46-38(49)32-20-29(55-34-21-31(26-14-9-7-10-15-26)44-30-18-13-19-33(54-5)35(30)34)23-47(32)40(51)36(24(2)3)45-39(50)37(43-25(4)48)27-16-11-8-12-17-27/h6-7,9-10,13-15,18-19,21,24,27-29,32,36-37H,1,8,11-12,16-17,20,22-23H2,2-5H3,(H,43,48)(H,45,50)(H,46,49)(H,52,53)/t28-,29-,32-,36+,37+,42-/m1/s1
InChIKey
KVRSNBNZPZEWNN-DGCBJODZSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.3738 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.38108 253.9
[M+Na]+ 776.36302 254.5
[M-H]- 752.36652 262.7
[M+NH4]+ 771.40762 244.5
[M+K]+ 792.33696 247.7
[M+H-H2O]+ 736.37106 246.8
[M+HCOO]- 798.37200 252.4
[M+CH3COO]- 812.38765 294.7
[M+Na-2H]- 774.34847 270.9
[M]+ 753.37325 278.5
[M]- 753.37435 278.5
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.