CID 5275330

{1-[2-[1-(2-acetylamino-5-methyl-thiazole-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
C44H53N7O10S2
SMILES
CC1=C(N=C(S1)NC(=O)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/C44H53N7O10S2/c1-11-27-22-44(27,39(55)50-63(57,58)37-24(2)62-40(48-37)45-25(3)52)49-36(53)33-20-29(23-51(33)38(54)35(42(4,5)6)47-41(56)61-43(7,8)9)60-34-21-31(26-15-13-12-14-16-26)46-32-19-28(59-10)17-18-30(32)34/h11-19,21,27,29,33,35H,1,20,22-23H2,2-10H3,(H,47,56)(H,49,53)(H,50,55)(H,45,48,52)/t27?,29-,33+,35-,44-/m1/s1
InChIKey
WLUINVQBVVBHHG-VSTMAQRISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(2-acetamido-5-methyl-1,3-thiazol-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

903.3295 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.33678 251.7
[M+Na]+ 926.31872 265.5
[M-H]- 902.32222 256.5
[M+NH4]+ 921.36332 258.2
[M+K]+ 942.29266 251.5
[M+H-H2O]+ 886.32676 231.1
[M+HCOO]- 948.32770 259.3
[M+CH3COO]- 962.34335 262.3
[M+Na-2H]- 924.30417 271.0
[M]+ 903.32895 291.2
[M]- 903.33005 291.2
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