CID 5275331

{1-[2-[1-(5-acetylamino-[1,3,4]thiadiazole-2-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
C42H50N8O10S2
SMILES
CC(=O)NC1=NN=C(S1)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/C42H50N8O10S2/c1-10-25-21-42(25,36(54)49-62(56,57)39-48-47-37(61-39)43-23(2)51)46-34(52)31-19-27(22-50(31)35(53)33(40(3,4)5)45-38(55)60-41(6,7)8)59-32-20-29(24-14-12-11-13-15-24)44-30-18-26(58-9)16-17-28(30)32/h10-18,20,25,27,31,33H,1,19,21-22H2,2-9H3,(H,45,55)(H,46,52)(H,49,54)(H,43,47,51)/t25?,27-,31+,33-,42-/m1/s1
InChIKey
BSBKULNFAXAAFU-UJIBBPPKSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(5-acetamido-1,3,4-thiadiazol-2-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

890.30914 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.31642 246.4
[M+Na]+ 913.29836 259.5
[M-H]- 889.30186 249.3
[M+NH4]+ 908.34296 252.1
[M+K]+ 929.27230 245.2
[M+H-H2O]+ 873.30640 225.2
[M+HCOO]- 935.30734 253.3
[M+CH3COO]- 949.32299 256.5
[M+Na-2H]- 911.28381 262.6
[M]+ 890.30859 284.3
[M]- 890.30969 284.3
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