CID 504171

(2s)-1-[[(1r,4s)-2-[(2s)-2-(tert-butoxycarbonylamino)heptanoyl]-4-[(7-methoxy-4-quinolyl)oxy]cyclopentanecarbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H45N3O8
SMILES
CCCCC[C@@H](C(=O)C1C[C@@H](C[C@H]1C(=O)NC2(C[C@H]2C=C)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H45N3O8/c1-7-9-10-11-26(36-32(42)45-33(3,4)5)29(38)24-16-22(17-25(24)30(39)37-34(31(40)41)19-20(34)8-2)44-28-14-15-35-27-18-21(43-6)12-13-23(27)28/h8,12-15,18,20,22,24-26H,2,7,9-11,16-17,19H2,1,3-6H3,(H,36,42)(H,37,39)(H,40,41)/t20-,22+,24?,25-,26+,34?/m1/s1
InChIKey
WEZAFHCDQMTORS-KHIRJVDJSA-N
Compound name
(2S)-2-ethenyl-1-[[(1R,4S)-4-(7-methoxyquinolin-4-yl)oxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.3207 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.32798 240.3
[M+Na]+ 646.30992 240.5
[M-H]- 622.31342 246.4
[M+NH4]+ 641.35452 239.1
[M+K]+ 662.28386 237.8
[M+H-H2O]+ 606.31796 234.7
[M+HCOO]- 668.31890 250.3
[M+CH3COO]- 682.33455 268.8
[M+Na-2H]- 644.29537 235.3
[M]+ 623.32015 248.2
[M]- 623.32125 248.2
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.