CID 5280092

Tert-butyl n-[(1s)-1-[(2s,4r)-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]-2-[[(1r,2s)-1-(trifluoromethylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C38H44F3N5O9S
SMILES
CC(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)C(F)(F)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H44F3N5O9S/c1-8-23-19-37(23,34(49)45-56(51,52)38(39,40)41)44-32(47)29-17-25(20-46(29)33(48)31(21(2)3)43-35(50)55-36(4,5)6)54-30-18-27(22-12-10-9-11-13-22)42-28-16-24(53-7)14-15-26(28)30/h8-16,18,21,23,25,29,31H,1,17,19-20H2,2-7H3,(H,43,50)(H,44,47)(H,45,49)/t23-,25-,29+,31+,37-/m1/s1
InChIKey
CELBULXJIABTLP-VXEMAZEGSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.2812 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.28848 243.2
[M+Na]+ 826.27042 254.2
[M-H]- 802.27392 246.4
[M+NH4]+ 821.31502 248.1
[M+K]+ 842.24436 238.8
[M+H-H2O]+ 786.27846 221.8
[M+HCOO]- 848.27940 249.6
[M+CH3COO]- 862.29505 296.1
[M+Na-2H]- 824.25587 264.7
[M]+ 803.28065 274.6
[M]- 803.28175 274.6
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.