CID 16727752

[(1s)-1-[(4r)-2-[[(1s)-1-(benzenesulfonylcarbamoyl)butyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-propyl] tert-butyl carbonate

Structural Information

Molecular Formula
C42H50N4O10S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)C2C[C@H](CN2C(=O)[C@H](C(C)C)OC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H50N4O10S/c1-8-15-32(38(47)45-57(51,52)30-18-13-10-14-19-30)44-39(48)35-23-29(25-46(35)40(49)37(26(2)3)55-41(50)56-42(4,5)6)54-36-24-33(27-16-11-9-12-17-27)43-34-22-28(53-7)20-21-31(34)36/h9-14,16-22,24,26,29,32,35,37H,8,15,23,25H2,1-7H3,(H,44,48)(H,45,47)/t29-,32+,35?,37+/m1/s1
InChIKey
NALADOXEYSJSAT-OPBWJWKCSA-N
Compound name
[(2S)-1-[(4R)-2-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] tert-butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.32477 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.33205 275.0
[M+Na]+ 825.31399 268.6
[M-H]- 801.31749 283.1
[M+NH4]+ 820.35859 266.7
[M+K]+ 841.28793 271.4
[M+H-H2O]+ 785.32203 265.0
[M+HCOO]- 847.32297 277.1
[M+CH3COO]- 861.33862 296.9
[M+Na-2H]- 823.29944 278.4
[M]+ 802.32422 282.6
[M]- 802.32532 282.6
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.