CID 6321192

Tert-butyl n-[(1s)-1-cyclopentyl-2-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidin-1-yl]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C42H51N5O9S
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C42H51N5O9S/c1-6-27-23-42(27,39(50)46-57(52,53)30-17-18-30)45-37(48)34-21-29(24-47(34)38(49)36(26-14-10-11-15-26)44-40(51)56-41(2,3)4)55-35-22-32(25-12-8-7-9-13-25)43-33-20-28(54-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t27-,29-,34+,36+,42-/m1/s1
InChIKey
SMEWVAFNMPQCLI-KOAKJFLZSA-N
Compound name
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.34076 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.34804 239.0
[M+Na]+ 824.32998 250.8
[M-H]- 800.33348 242.1
[M+NH4]+ 819.37458 243.9
[M+K]+ 840.30392 241.2
[M+H-H2O]+ 784.33802 242.0
[M+HCOO]- 846.33896 245.4
[M+CH3COO]- 860.35461 289.4
[M+Na-2H]- 822.31543 256.4
[M]+ 801.34021 264.5
[M]- 801.34131 264.5
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.