CID 5280100

[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamoyloxymethyl acetate

Structural Information

Molecular Formula
C40H47N5O11S
SMILES
CC(=O)OCOC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C40H47N5O11S/c1-7-25-20-40(25,37(49)44-57(51,52)28-14-15-28)43-35(47)32-18-27(21-45(32)36(48)34(39(3,4)5)42-38(50)55-22-54-23(2)46)56-33-19-30(24-11-9-8-10-12-24)41-31-17-26(53-6)13-16-29(31)33/h7-13,16-17,19,25,27-28,32,34H,1,14-15,18,20-22H2,2-6H3,(H,42,50)(H,43,47)(H,44,49)/t25-,27-,32+,34-,40-/m1/s1
InChIKey
QIGSKWAGVPLLDJ-JMFOHAOMSA-N
Compound name
[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxymethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.29926 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.30654 235.0
[M+Na]+ 828.28848 245.9
[M-H]- 804.29198 237.9
[M+NH4]+ 823.33308 239.6
[M+K]+ 844.26242 232.6
[M+H-H2O]+ 788.29652 214.3
[M+HCOO]- 850.29746 241.3
[M+CH3COO]- 864.31311 291.2
[M+Na-2H]- 826.27393 255.6
[M]+ 805.29871 261.1
[M]- 805.29981 261.1
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.