CID 5280081

Methyl 2-[[(1r,2s)-1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarbonyl]sulfamoyl]benzoate

Structural Information

Molecular Formula
C46H53N5O11S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3=CC=CC=C3C(=O)OC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H53N5O11S/c1-10-28-25-46(28,42(55)50-63(57,58)37-19-15-14-18-32(37)41(54)60-9)49-39(52)35-23-30(26-51(35)40(53)38(44(2,3)4)48-43(56)62-45(5,6)7)61-36-24-33(27-16-12-11-13-17-27)47-34-22-29(59-8)20-21-31(34)36/h10-22,24,28,30,35,38H,1,23,25-26H2,2-9H3,(H,48,56)(H,49,52)(H,50,55)/t28-,30-,35+,38-,46-/m1/s1
InChIKey
XBEAJLYMAHSUHV-NDGAGRPUSA-N
Compound name
methyl 2-[[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.34625 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.35353 252.7
[M+Na]+ 906.33547 264.4
[M-H]- 882.33897 257.2
[M+NH4]+ 901.38007 258.1
[M+K]+ 922.30941 248.0
[M+H-H2O]+ 866.34351 230.4
[M+HCOO]- 928.34445 259.4
[M+CH3COO]- 942.36010 310.1
[M+Na-2H]- 904.32092 275.0
[M]+ 883.34570 287.0
[M]- 883.34680 287.0
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.