CID 5277230

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

Structural Information

Molecular Formula
C44H57N5O9S
SMILES
CCCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(C[C@@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C44H57N5O9S/c1-10-19-43(20-21-43)59(54,55)48-39(52)44(25-28(44)11-2)47-37(50)34-23-30(26-49(34)38(51)36(41(3,4)5)46-40(53)58-42(6,7)8)57-35-24-32(27-15-13-12-14-16-27)45-33-22-29(56-9)17-18-31(33)35/h11-18,22,24,28,30,34,36H,2,10,19-21,23,25-26H2,1,3-9H3,(H,46,53)(H,47,50)(H,48,52)/t28-,30+,34-,36+,44-/m0/s1
InChIKey
LZPZUDDGERBDDD-AIGLMKDHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[(1-propylcyclopropyl)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

831.3877 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.39498 237.6
[M+Na]+ 854.37692 250.2
[M-H]- 830.38042 240.9
[M+NH4]+ 849.42152 242.6
[M+K]+ 870.35086 234.5
[M+H-H2O]+ 814.38496 216.7
[M+HCOO]- 876.38590 244.3
[M+CH3COO]- 890.40155 295.3
[M+Na-2H]- 852.36237 258.7
[M]+ 831.38715 264.2
[M]- 831.38825 264.2
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.