CID 16729697

Chembl414992

Structural Information

Molecular Formula
C44H52N6O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NNS(=O)(=O)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H52N6O9S/c1-9-28-25-44(28,40(53)48-49-60(55,56)31-18-14-11-15-19-31)47-38(51)35-23-30(26-50(35)39(52)37(42(2,3)4)46-41(54)59-43(5,6)7)58-36-24-33(27-16-12-10-13-17-27)45-34-22-29(57-8)20-21-32(34)36/h9-22,24,28,30,35,37,49H,1,23,25-26H2,2-8H3,(H,46,54)(H,47,51)(H,48,53)/t28-,30-,35+,37-,44-/m1/s1
InChIKey
PSEIIWNGDRWIDT-ULHOXPSRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonamidocarbamoyl)-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

2
References

0
Patents

840.3516 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.35888 251.0
[M+Na]+ 863.34082 262.8
[M-H]- 839.34432 254.3
[M+NH4]+ 858.38542 256.3
[M+K]+ 879.31476 248.5
[M+H-H2O]+ 823.34886 228.4
[M+HCOO]- 885.34980 257.6
[M+CH3COO]- 899.36545 305.4
[M+Na-2H]- 861.32627 273.7
[M]+ 840.35105 285.9
[M]- 840.35215 285.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.