CID 5277296

(2s,4r)-n-[(1s)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-vinyl-cyclopropyl]-1-[(2s)-2-[[(2s)-2-methoxy-2-phenyl-acetyl]amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C49H57N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)[C@H](C8=CC=CC=C8)OC
InChI
InChI=1S/C49H57N5O9S/c1-7-33-28-49(33,46(58)53-64(59,60)48(22-23-48)27-30-18-19-30)52-43(55)39-25-35(63-40-26-37(31-14-10-8-11-15-31)50-38-24-34(61-5)20-21-36(38)40)29-54(39)45(57)42(47(2,3)4)51-44(56)41(62-6)32-16-12-9-13-17-32/h7-17,20-21,24,26,30,33,35,39,41-42H,1,18-19,22-23,25,27-29H2,2-6H3,(H,51,56)(H,52,55)(H,53,58)/t33?,35-,39+,41+,42-,49+/m1/s1
InChIKey
NFJWGRKYDJTTSF-FFYRANQRSA-N
Compound name
(2S,4R)-N-[(1S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.3877 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.39498 250.0
[M+Na]+ 914.37692 262.2
[M-H]- 890.38042 253.9
[M+NH4]+ 909.42152 255.0
[M+K]+ 930.35086 249.1
[M+H-H2O]+ 874.38496 230.8
[M+HCOO]- 936.38590 256.4
[M+CH3COO]- 950.40155 292.2
[M+Na-2H]- 912.36237 268.7
[M]+ 891.38715 275.1
[M]- 891.38825 275.1
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.