CID 16727729

Carbamic acid, [(1s)-1-[[[(1s)-2-[[(2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]-1-[4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]phenyl]-2-oxoethyl]amino]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C44H51N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)NC5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H51N5O9S/c1-9-28-25-44(28,40(52)49-59(54,55)31-20-21-31)48-38(50)36(46-39(51)37(42(2,3)4)47-41(53)58-43(5,6)7)27-15-17-29(18-16-27)57-35-24-33(26-13-11-10-12-14-26)45-34-23-30(56-8)19-22-32(34)35/h9-19,22-24,28,31,36-37H,1,20-21,25H2,2-8H3,(H,46,51)(H,47,53)(H,48,50)(H,49,52)/t28-,36+,37-,44?/m1/s1
InChIKey
OPIAJCSISUBYET-POXJHQISSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

825.34076 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.34804 241.5
[M+Na]+ 848.32998 254.1
[M-H]- 824.33348 246.1
[M+NH4]+ 843.37458 247.3
[M+K]+ 864.30392 238.2
[M+H-H2O]+ 808.33802 220.5
[M+HCOO]- 870.33896 248.8
[M+CH3COO]- 884.35461 297.4
[M+Na-2H]- 846.31543 268.5
[M]+ 825.34021 274.9
[M]- 825.34131 274.9
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.