CID 5277240

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

Structural Information

Molecular Formula
C41H50IN5O9S
SMILES
CC(C)(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)C3(CC3)I)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H50IN5O9S/c1-9-25-22-41(25,36(50)46-57(52,53)40(42)17-18-40)45-34(48)31-20-27(23-47(31)35(49)33(38(2,3)4)44-37(51)56-39(5,6)7)55-32-21-29(24-13-11-10-12-14-24)43-30-19-26(54-8)15-16-28(30)32/h9-16,19,21,25,27,31,33H,1,17-18,20,22-23H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t25-,27+,31-,33+,41-/m0/s1
InChIKey
BAKFQJMETXJXJC-HZJNAXLJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[(1-iodocyclopropyl)sulfonylcarbamoyl]cyclopropyl]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

915.2374 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.24468 242.6
[M+Na]+ 938.22662 254.2
[M-H]- 914.23012 245.4
[M+NH4]+ 933.27122 247.1
[M+K]+ 954.20056 239.5
[M+H-H2O]+ 898.23466 222.6
[M+HCOO]- 960.23560 248.7
[M+CH3COO]- 974.25125 291.9
[M+Na-2H]- 936.21207 262.0
[M]+ 915.23685 266.0
[M]- 915.23795 266.0
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.