CID 5277195

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

Structural Information

Molecular Formula
C41H47N5O9S
SMILES
CC(C)(C)OC(=O)NC1(CC1C=C)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/C41H47N5O9S/c1-7-25-21-40(25,36(48)45-56(51,52)29-15-16-29)43-35(47)33-19-28(23-46(33)37(49)41(22-26(41)8-2)44-38(50)55-39(3,4)5)54-34-20-31(24-12-10-9-11-13-24)42-32-18-27(53-6)14-17-30(32)34/h7-14,17-18,20,25-26,28-29,33H,1-2,15-16,19,21-23H2,3-6H3,(H,43,47)(H,44,50)(H,45,48)/t25-,26?,28-,33+,40-,41?/m1/s1
InChIKey
PBUPIJKDDRPXQF-UIAJRQRASA-N
Compound name
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-2-ethenylcyclopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.30945 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.31673 237.8
[M+Na]+ 808.29867 232.9
[M-H]- 784.30217 244.8
[M+NH4]+ 803.34327 224.6
[M+K]+ 824.27261 234.2
[M+H-H2O]+ 768.30671 239.5
[M+HCOO]- 830.30765 239.0
[M+CH3COO]- 844.32330 281.1
[M+Na-2H]- 806.28412 253.5
[M]+ 785.30890 255.7
[M]- 785.31000 255.7
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.