CID 5277251

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-1-[[[[1-[(3,5-dimethyl-4-isoxazolyl)methyl]cyclopropyl]sulfonyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C47H58N6O10S
SMILES
CC1=C(C(=NO1)C)CC2(CC2)S(=O)(=O)NC(=O)[C@@]3(C[C@@H]3C=C)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C47H58N6O10S/c1-11-30-24-47(30,42(56)52-64(58,59)46(19-20-46)25-34-27(2)51-63-28(34)3)50-40(54)37-22-32(26-53(37)41(55)39(44(4,5)6)49-43(57)62-45(7,8)9)61-38-23-35(29-15-13-12-14-16-29)48-36-21-31(60-10)17-18-33(36)38/h11-18,21,23,30,32,37,39H,1,19-20,22,24-26H2,2-10H3,(H,49,57)(H,50,54)(H,52,56)/t30-,32+,37-,39+,47-/m0/s1
InChIKey
NAEBMZFLKXNKDP-BTYWLJCVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]cyclopropyl]sulfonylcarbamoyl]-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

0
References

0
Patents

898.3935 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.40078 245.8
[M+Na]+ 921.38272 259.1
[M-H]- 897.38622 249.9
[M+NH4]+ 916.42732 251.4
[M+K]+ 937.35666 245.2
[M+H-H2O]+ 881.39076 225.9
[M+HCOO]- 943.39170 252.7
[M+CH3COO]- 957.40735 255.8
[M+Na-2H]- 919.36817 263.3
[M]+ 898.39295 274.7
[M]- 898.39405 274.7
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.