CID 5275328

{1-[2-[1-(2,4-dimethyl-thiazole-5-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C43H52N6O9S2
SMILES
CC1=C(SC(=N1)C)S(=O)(=O)NC(=O)[C@]2(CC2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C43H52N6O9S2/c1-11-27-22-43(27,39(52)48-60(54,55)38-24(2)44-25(3)59-38)47-36(50)33-20-29(23-49(33)37(51)35(41(4,5)6)46-40(53)58-42(7,8)9)57-34-21-31(26-15-13-12-14-16-26)45-32-19-28(56-10)17-18-30(32)34/h11-19,21,27,29,33,35H,1,20,22-23H2,2-10H3,(H,46,53)(H,47,50)(H,48,52)/t27?,29-,33+,35-,43-/m1/s1
InChIKey
IFZLTUDVIFRJNV-UWFZFFRISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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

2
Patents

860.3237 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.33098 244.1
[M+Na]+ 883.31292 259.0
[M-H]- 859.31642 248.5
[M+NH4]+ 878.35752 250.7
[M+K]+ 899.28686 244.0
[M+H-H2O]+ 843.32096 223.9
[M+HCOO]- 905.32190 252.0
[M+CH3COO]- 919.33755 303.0
[M+Na-2H]- 881.29837 261.1
[M]+ 860.32315 281.6
[M]- 860.32425 281.6
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

patents stripe