CID 5277201

(2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C44H48FN5O9S
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)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)COC7=CC=C(C=C7)F
InChI
InChI=1S/C44H48FN5O9S/c1-6-27-23-44(27,42(54)49-60(55,56)32-17-18-32)48-40(52)36-21-31(59-37-22-34(26-10-8-7-9-11-26)46-35-20-30(57-5)16-19-33(35)37)24-50(36)41(53)39(43(2,3)4)47-38(51)25-58-29-14-12-28(45)13-15-29/h6-16,19-20,22,27,31-32,36,39H,1,17-18,21,23-25H2,2-5H3,(H,47,51)(H,48,52)(H,49,54)/t27-,31-,36+,39-,44-/m1/s1
InChIKey
IUDGCSNMZHAXED-NJDIMFHNSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

841.3157 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.32298 245.0
[M+Na]+ 864.30492 257.9
[M-H]- 840.30842 248.5
[M+NH4]+ 859.34952 250.4
[M+K]+ 880.27886 243.8
[M+H-H2O]+ 824.31296 223.7
[M+HCOO]- 886.31390 251.8
[M+CH3COO]- 900.32955 296.9
[M+Na-2H]- 862.29037 265.6
[M]+ 841.31515 274.8
[M]- 841.31625 274.8
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

patents stripe