CID 5277277

Schembl8351073

Structural Information

Molecular Formula
C45H57N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3(CC3)C4=CCCCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H57N5O9S/c1-42(2,3)37(47-41(54)59-43(4,5)6)39(52)50-27-31(58-36-26-33(28-14-10-8-11-15-28)46-34-24-30(57-7)18-19-32(34)36)25-35(50)38(51)48-44(20-21-44)40(53)49-60(55,56)45(22-23-45)29-16-12-9-13-17-29/h8,10-11,14-16,18-19,24,26,31,35,37H,9,12-13,17,20-23,25,27H2,1-7H3,(H,47,54)(H,48,51)(H,49,53)/t31-,35+,37-/m1/s1
InChIKey
QRJHQTUZFKOUBS-SWSCRKPBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-(cyclohexen-1-yl)cyclopropyl]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

3
Patents

843.3877 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.39498 242.1
[M+Na]+ 866.37692 254.5
[M-H]- 842.38042 245.1
[M+NH4]+ 861.42152 247.0
[M+K]+ 882.35086 239.7
[M+H-H2O]+ 826.38496 220.0
[M+HCOO]- 888.38590 248.5
[M+CH3COO]- 902.40155 294.5
[M+Na-2H]- 864.36237 262.5
[M]+ 843.38715 269.1
[M]- 843.38825 269.1
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