CID 5280109

Prop-2-ynyl n-[(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]carbamate

Structural Information

Molecular Formula
C40H45N5O9S
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)OCC#C
InChI
InChI=1S/C40H45N5O9S/c1-7-18-53-38(49)42-34(39(3,4)5)36(47)45-23-27(20-32(45)35(46)43-40(22-25(40)8-2)37(48)44-55(50,51)28-15-16-28)54-33-21-30(24-12-10-9-11-13-24)41-31-19-26(52-6)14-17-29(31)33/h1,8-14,17,19,21,25,27-28,32,34H,2,15-16,18,20,22-23H2,3-6H3,(H,42,49)(H,43,46)(H,44,48)/t25-,27-,32+,34-,40-/m1/s1
InChIKey
YXHHDWUWKSCTEW-JMFOHAOMSA-N
Compound name
prop-2-ynyl N-[(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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.2938 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.30108 256.8
[M+Na]+ 794.28302 263.7
[M-H]- 770.28652 264.9
[M+NH4]+ 789.32762 248.4
[M+K]+ 810.25696 254.9
[M+H-H2O]+ 754.29106 253.2
[M+HCOO]- 816.29200 259.5
[M+CH3COO]- 830.30765 283.5
[M+Na-2H]- 792.26847 264.4
[M]+ 771.29325 262.8
[M]- 771.29435 262.8
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

No patent data available for this compound.