CID 5277232

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

Structural Information

Molecular Formula
C45H59N5O9S
SMILES
CC(C)CC1(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/C45H59N5O9S/c1-11-29-25-45(29,40(53)49-60(55,56)44(19-20-44)24-27(2)3)48-38(51)35-22-31(26-50(35)39(52)37(42(4,5)6)47-41(54)59-43(7,8)9)58-36-23-33(28-15-13-12-14-16-28)46-34-21-30(57-10)17-18-32(34)36/h11-18,21,23,27,29,31,35,37H,1,19-20,22,24-26H2,2-10H3,(H,47,54)(H,48,51)(H,49,53)/t29-,31+,35-,37+,45-/m0/s1
InChIKey
SFUHRQDDDJSYDK-JZIRIHDTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(2-methylpropyl)cyclopropyl]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

845.4033 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.41058 239.1
[M+Na]+ 868.39252 251.7
[M-H]- 844.39602 243.1
[M+NH4]+ 863.43712 244.4
[M+K]+ 884.36646 235.7
[M+H-H2O]+ 828.40056 218.1
[M+HCOO]- 890.40150 246.0
[M+CH3COO]- 904.41715 298.0
[M+Na-2H]- 866.37797 261.2
[M]+ 845.40275 267.5
[M]- 845.40385 267.5
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.