CID 5277184

Carbamic acid, [1-[[(2s,4r)-2-[[[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethylcyclopropyl]amino]carbonyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-1-pyrrolidinyl]carbonyl]-2-ethenylcyclopropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C41H49N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)C4(CC4C=C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C41H49N5O9S/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/h8-14,17-18,20,25-26,28-29,33H,2,7,15-16,19,21-23H2,1,3-6H3,(H,43,47)(H,44,50)(H,45,48)/t25-,26?,28-,33+,40-,41?/m1/s1
InChIKey
BEHUARJFIIRNCQ-UIAJRQRASA-N
Compound name
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]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

787.3251 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.33238 237.1
[M+Na]+ 810.31432 232.0
[M-H]- 786.31782 244.1
[M+NH4]+ 805.35892 223.9
[M+K]+ 826.28826 233.7
[M+H-H2O]+ 770.32236 238.8
[M+HCOO]- 832.32330 238.3
[M+CH3COO]- 846.33895 281.4
[M+Na-2H]- 808.29977 254.6
[M]+ 787.32455 256.7
[M]- 787.32565 256.7
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.