CID 5277300

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s)-1-[[[[1-(cyclopropylmethyl)cyclopropyl]sulfonyl]amino]carbonyl]spiro[2.2]pent-1-yl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C45H57N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC23CC3)C(=O)NS(=O)(=O)C4(CC4)CC5CC5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H57N5O9S/c1-41(2,3)36(47-40(54)59-42(4,5)6)38(52)50-25-30(58-35-23-32(28-11-9-8-10-12-28)46-33-21-29(57-7)15-16-31(33)35)22-34(50)37(51)48-45(26-43(45)17-18-43)39(53)49-60(55,56)44(19-20-44)24-27-13-14-27/h8-12,15-16,21,23,27,30,34,36H,13-14,17-20,22,24-26H2,1-7H3,(H,47,54)(H,48,51)(H,49,53)/t30-,34+,36-,45-/m1/s1
InChIKey
PWYVUNUKJBUCTF-ZKRWQISLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-2-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]spiro[2.2]pentan-2-yl]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

843.3877 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.39498 253.4
[M+Na]+ 866.37692 263.6
[M-H]- 842.38042 256.0
[M+NH4]+ 861.42152 257.1
[M+K]+ 882.35086 253.0
[M+H-H2O]+ 826.38496 238.6
[M+HCOO]- 888.38590 258.4
[M+CH3COO]- 902.40155 276.2
[M+Na-2H]- 864.36237 267.2
[M]+ 843.38715 268.5
[M]- 843.38825 268.5
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.