CID 5280113

Tert-butyl n-[(1s,2s)-1-[(2s,4r)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-butyl]carbamate

Structural Information

Molecular Formula
C42H53N5O9S
SMILES
CC[C@H](C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC23CCC3)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H53N5O9S/c1-7-25(2)35(44-39(51)56-40(3,4)5)37(49)47-23-28(55-34-22-31(26-12-9-8-10-13-26)43-32-20-27(54-6)14-17-30(32)34)21-33(47)36(48)45-42(24-41(42)18-11-19-41)38(50)46-57(52,53)29-15-16-29/h8-10,12-14,17,20,22,25,28-29,33,35H,7,11,15-16,18-19,21,23-24H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/t25-,28+,33-,35-,42?/m0/s1
InChIKey
ILRIQULISNTCIJ-WRBIBHQXSA-N
Compound name
tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.3564 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 255.9
[M+Na]+ 826.34562 248.0
[M-H]- 802.34912 263.3
[M+NH4]+ 821.39022 239.2
[M+K]+ 842.31956 253.4
[M+H-H2O]+ 786.35366 249.0
[M+HCOO]- 848.35460 255.3
[M+CH3COO]- 862.37025 290.2
[M+Na-2H]- 824.33107 262.4
[M]+ 803.35585 268.9
[M]- 803.35695 268.9
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.