CID 5277278

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

Structural Information

Molecular Formula
C44H60N6O9S2
SMILES
CCCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(CC2C=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=NC(=CS6)C(C)C
InChI
InChI=1S/C44H60N6O9S2/c1-12-16-43(17-18-43)61(55,56)49-39(53)44(22-26(44)13-2)48-36(51)33-20-28(23-50(33)38(52)35(41(5,6)7)47-40(54)59-42(8,9)10)58-34-21-31(37-46-32(24-60-37)25(3)4)45-30-19-27(57-11)14-15-29(30)34/h13-15,19,21,24-26,28,33,35H,2,12,16-18,20,22-23H2,1,3-11H3,(H,47,54)(H,48,51)(H,49,53)/t26?,28-,33+,35-,44+/m1/s1
InChIKey
CSTSHWLKGGDUDM-FSCGBZDVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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

880.3863 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.39358 235.3
[M+Na]+ 903.37552 249.7
[M-H]- 879.37902 239.7
[M+NH4]+ 898.42012 241.5
[M+K]+ 919.34946 234.8
[M+H-H2O]+ 863.38356 215.9
[M+HCOO]- 925.38450 243.0
[M+CH3COO]- 939.40015 298.8
[M+Na-2H]- 901.36097 253.5
[M]+ 880.38575 266.5
[M]- 880.38685 266.5
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.