CID 16727745

Carbamic acid, [(1r,4s,7s,13e,15s)-4-[4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]phenyl]-3,6-dioxo-1-[[(phenylsulfonyl)amino]carbonyl]-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C48H51N5O9S
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@]2(NC(=O)[C@@H](NC1=O)C3=CC=C(C=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(=O)NS(=O)(=O)C7=CC=CC=C7
InChI
InChI=1S/C48H51N5O9S/c1-47(2,3)62-46(57)50-38-21-15-7-5-6-12-18-33-30-48(33,45(56)53-63(58,59)36-19-13-9-14-20-36)52-44(55)42(51-43(38)54)32-22-24-34(25-23-32)61-41-29-39(31-16-10-8-11-17-31)49-40-28-35(60-4)26-27-37(40)41/h8-14,16-20,22-29,33,38,42H,5-7,15,21,30H2,1-4H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/b18-12+/t33-,38+,42+,48-/m1/s1
InChIKey
ZAGMFDMZJYGQTC-MTCDOTDCSA-N
Compound name
tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

873.34076 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.34804 270.0
[M+Na]+ 896.32998 283.5
[M-H]- 872.33348 268.7
[M+NH4]+ 891.37458 273.2
[M+K]+ 912.30392 258.6
[M+H-H2O]+ 856.33802 240.2
[M+HCOO]- 918.33896 274.3
[M+CH3COO]- 932.35461 277.1
[M+Na-2H]- 894.31543 283.9
[M]+ 873.34021 298.7
[M]- 873.34131 298.7
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.