CID 5280114

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.4]heptan-2-yl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C43H55N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC23CCCC3)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/C43H55N5O9S/c1-40(2,3)35(45-39(52)57-41(4,5)6)37(50)48-24-28(56-34-23-31(26-13-9-8-10-14-26)44-32-21-27(55-7)15-18-30(32)34)22-33(48)36(49)46-43(25-42(43)19-11-12-20-42)38(51)47-58(53,54)29-16-17-29/h8-10,13-15,18,21,23,28-29,33,35H,11-12,16-17,19-20,22,24-25H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/t28-,33+,35-,43?/m1/s1
InChIKey
OGLUSTIYGRMYIB-JEXWCGTISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.4]heptan-2-yl]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

817.3721 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.37938 238.8
[M+Na]+ 840.36132 251.4
[M-H]- 816.36482 242.5
[M+NH4]+ 835.40592 244.0
[M+K]+ 856.33526 239.9
[M+H-H2O]+ 800.36936 217.2
[M+HCOO]- 862.37030 245.5
[M+CH3COO]- 876.38595 290.0
[M+Na-2H]- 838.34677 256.1
[M]+ 817.37155 264.3
[M]- 817.37265 264.3
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.