CID 5277177

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

Structural Information

Molecular Formula
C44H50IN5O9S
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=CC=CC=C3I)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H50IN5O9S/c1-9-27-24-44(27,40(53)49-60(55,56)36-18-14-13-17-31(36)45)48-38(51)34-22-29(25-50(34)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-35-23-32(26-15-11-10-12-16-26)46-33-21-28(57-8)19-20-30(33)35/h9-21,23,27,29,34,37H,1,22,24-25H2,2-8H3,(H,47,54)(H,48,51)(H,49,53)/t27-,29-,34+,37-,44-/m1/s1
InChIKey
OFMRHOYMOZNRQK-RUMXGNHQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(2-iodophenyl)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

951.2374 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.24468 258.4
[M+Na]+ 974.22662 270.1
[M-H]- 950.23012 261.8
[M+NH4]+ 969.27122 263.4
[M+K]+ 990.20056 254.6
[M+H-H2O]+ 934.23466 237.2
[M+HCOO]- 996.23560 264.6
[M+CH3COO]- 1010.2513 304.5
[M+Na-2H]- 972.21207 278.6
[M]+ 951.23685 289.0
[M]- 951.23795 289.0
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.