CID 16727743

(1r,2s)-1-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-2-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]acetyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H44N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H44N4O8/c1-8-26-22-40(26,37(47)48)44-36(46)34(42-35(45)33(23(2)3)43-38(49)52-39(4,5)6)25-14-16-27(17-15-25)51-32-21-30(24-12-10-9-11-13-24)41-31-20-28(50-7)18-19-29(31)32/h8-21,23,26,33-34H,1,22H2,2-7H3,(H,42,45)(H,43,49)(H,44,46)(H,47,48)/t26-,33+,34+,40-/m1/s1
InChIKey
SUEJZULIQLDIKX-MPDLPKKXSA-N
Compound name
(1R,2S)-2-ethenyl-1-[[(2S)-2-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.3159 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.32318 253.5
[M+Na]+ 731.30512 252.0
[M-H]- 707.30862 261.9
[M+NH4]+ 726.34972 246.0
[M+K]+ 747.27906 251.8
[M+H-H2O]+ 691.31316 244.9
[M+HCOO]- 753.31410 264.1
[M+CH3COO]- 767.32975 286.8
[M+Na-2H]- 729.29057 251.3
[M]+ 708.31535 260.3
[M]- 708.31645 260.3
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.