CID 5275333

{1-[2-[1-(3,5-dimethyl-isoxazole-4-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
C43H52N6O10S
SMILES
CC1=C(C(=NO1)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/C43H52N6O10S/c1-11-27-22-43(27,39(52)48-60(54,55)35-24(2)47-59-25(35)3)46-37(50)33-20-29(23-49(33)38(51)36(41(4,5)6)45-40(53)58-42(7,8)9)57-34-21-31(26-15-13-12-14-16-26)44-32-19-28(56-10)17-18-30(32)34/h11-19,21,27,29,33,36H,1,20,22-23H2,2-10H3,(H,45,53)(H,46,50)(H,48,52)/t27?,29-,33+,36-,43-/m1/s1
InChIKey
VXGVFJKFLUDEEJ-HJFAIRHTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(3,5-dimethyl-1,2-oxazol-4-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

844.34656 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.35384 246.8
[M+Na]+ 867.33578 258.9
[M-H]- 843.33928 250.4
[M+NH4]+ 862.38038 252.3
[M+K]+ 883.30972 246.0
[M+H-H2O]+ 827.34382 226.9
[M+HCOO]- 889.34476 253.6
[M+CH3COO]- 903.36041 304.5
[M+Na-2H]- 865.32123 263.9
[M]+ 844.34601 279.6
[M]- 844.34711 279.6
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