CID 5277280

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

Structural Information

Molecular Formula
C45H61N7O9S2
SMILES
CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@]5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)CC7CC7
InChI
InChI=1S/C45H61N7O9S2/c1-11-27-22-45(27,39(55)51-63(57,58)44(16-17-44)21-26-12-13-26)50-37(53)34-19-29(23-52(34)38(54)36(42(4,5)6)49-41(56)61-43(7,8)9)60-35-20-32(33-24-62-40(48-33)46-25(2)3)47-31-18-28(59-10)14-15-30(31)35/h11,14-15,18,20,24-27,29,34,36H,1,12-13,16-17,19,21-23H2,2-10H3,(H,46,48)(H,49,56)(H,50,53)(H,51,55)/t27?,29-,34+,36-,45+/m1/s1
InChIKey
OIEFWAPLAZYIAA-JTBZGTAFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-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

907.3972 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.40448 246.3
[M+Na]+ 930.38642 259.2
[M-H]- 906.38992 250.0
[M+NH4]+ 925.43102 251.6
[M+K]+ 946.36036 247.5
[M+H-H2O]+ 890.39446 228.7
[M+HCOO]- 952.39540 252.9
[M+CH3COO]- 966.41105 255.5
[M+Na-2H]- 928.37187 263.0
[M]+ 907.39665 271.7
[M]- 907.39775 271.7
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.