CID 5275329

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

Structural Information

Molecular Formula
C44H52N6O9S
SMILES
CC1=CN=C(C=C1)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/C44H52N6O9S/c1-10-28-23-44(28,40(53)49-60(55,56)36-19-16-26(2)24-45-36)48-38(51)34-21-30(25-50(34)39(52)37(42(3,4)5)47-41(54)59-43(6,7)8)58-35-22-32(27-14-12-11-13-15-27)46-33-20-29(57-9)17-18-31(33)35/h10-20,22,24,28,30,34,37H,1,21,23,25H2,2-9H3,(H,47,54)(H,48,51)(H,49,53)/t28?,30-,34+,37-,44-/m1/s1
InChIKey
XXVRHKFIZLGIFX-VRZNOWKOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(5-methylpyridin-2-yl)sulfonylcarbamoyl]cyclopropyl]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

840.3516 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.35888 246.8
[M+Na]+ 863.34082 259.1
[M-H]- 839.34432 249.0
[M+NH4]+ 858.38542 251.8
[M+K]+ 879.31476 241.9
[M+H-H2O]+ 823.34886 224.5
[M+HCOO]- 885.34980 253.2
[M+CH3COO]- 899.36545 303.8
[M+Na-2H]- 861.32627 265.9
[M]+ 840.35105 280.0
[M]- 840.35215 280.0
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