CID 16727746

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

Structural Information

Molecular Formula
C45H51N5O9S
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)C7CC7
InChI
InChI=1S/C45H51N5O9S/c1-44(2,3)59-43(54)47-35-16-12-7-5-6-11-15-30-27-45(30,42(53)50-60(55,56)33-22-23-33)49-41(52)39(48-40(35)51)29-17-19-31(20-18-29)58-38-26-36(28-13-9-8-10-14-28)46-37-25-32(57-4)21-24-34(37)38/h8-11,13-15,17-21,24-26,30,33,35,39H,5-7,12,16,22-23,27H2,1-4H3,(H,47,54)(H,48,51)(H,49,52)(H,50,53)/b15-11+/t30-,35+,39+,45-/m1/s1
InChIKey
IOVHXUMSADIWLJ-GEOFMVNNSA-N
Compound name
tert-butyl N-[(1R,4S,7S,13E,15S)-1-(cyclopropylsulfonylcarbamoyl)-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

837.34076 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.34804 256.1
[M+Na]+ 860.32998 269.3
[M-H]- 836.33348 254.7
[M+NH4]+ 855.37458 259.1
[M+K]+ 876.30392 247.1
[M+H-H2O]+ 820.33802 228.7
[M+HCOO]- 882.33896 260.5
[M+CH3COO]- 896.35461 263.4
[M+Na-2H]- 858.31543 270.1
[M]+ 837.34021 278.1
[M]- 837.34131 278.1
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.