CID 5278213

1-[[1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[(6-methoxy-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H45N5O8
SMILES
CC(C)[C@@H](C(=O)N1CC(CC1C(=O)NC2(CC2)C(=O)O)OC3=C4C=C(C=CC4=NC=C3)OC)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C34H45N5O8/c1-19(2)28(37-31(42)29(36-20(3)40)21-8-6-5-7-9-21)32(43)39-18-23(17-26(39)30(41)38-34(13-14-34)33(44)45)47-27-12-15-35-25-11-10-22(46-4)16-24(25)27/h10-12,15-16,19,21,23,26,28-29H,5-9,13-14,17-18H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t23?,26?,28-,29-/m0/s1
InChIKey
YNXYZMOLOTYBSY-HHIPQMNDSA-N
Compound name
1-[[1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(6-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.32684 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.33412 235.0
[M+Na]+ 674.31606 230.8
[M-H]- 650.31956 241.6
[M+NH4]+ 669.36066 229.9
[M+K]+ 690.29000 230.4
[M+H-H2O]+ 634.32410 228.9
[M+HCOO]- 696.32504 241.3
[M+CH3COO]- 710.34069 275.4
[M+Na-2H]- 672.30151 228.0
[M]+ 651.32629 235.2
[M]- 651.32739 235.2
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.