CID 5277215

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-n-[2-ethenyl-1-[[[(1-methylethyl)sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C40H51N5O9S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H51N5O9S/c1-10-26-21-40(26,37(48)44-55(50,51)24(4)5)43-35(46)32-19-28(22-45(32)36(47)34(23(2)3)42-38(49)54-39(6,7)8)53-33-20-30(25-14-12-11-13-15-25)41-31-18-27(52-9)16-17-29(31)33/h10-18,20,23-24,26,28,32,34H,1,19,21-22H2,2-9H3,(H,42,49)(H,43,46)(H,44,48)/t26-,28-,32+,34+,40-/m1/s1
InChIKey
LARVEZOBWFESEE-BQWYCHSVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(propan-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.34076 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.34804 238.9
[M+Na]+ 800.32998 249.3
[M-H]- 776.33348 242.4
[M+NH4]+ 795.37458 244.0
[M+K]+ 816.30392 234.8
[M+H-H2O]+ 760.33802 217.6
[M+HCOO]- 822.33896 245.5
[M+CH3COO]- 836.35461 295.8
[M+Na-2H]- 798.31543 261.9
[M]+ 777.34021 272.8
[M]- 777.34131 272.8
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

No patent data available for this compound.