CID 5280085

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C39H49N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O9S/c1-37(2,3)32(41-36(48)53-38(4,5)6)34(46)44-22-25(20-30(44)33(45)42-39(17-18-39)35(47)43-54(49,50)26-14-15-26)52-31-21-28(23-11-9-8-10-12-23)40-29-19-24(51-7)13-16-27(29)31/h8-13,16,19,21,25-26,30,32H,14-15,17-18,20,22H2,1-7H3,(H,41,48)(H,42,45)(H,43,47)/t25-,30+,32-/m1/s1
InChIKey
TZPYDXYHSWJKAV-JDNBVNQFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)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

1
References

2
Patents

763.3251 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.33238 244.0
[M+Na]+ 786.31432 240.4
[M-H]- 762.31782 252.4
[M+NH4]+ 781.35892 232.6
[M+K]+ 802.28826 240.7
[M+H-H2O]+ 746.32236 242.4
[M+HCOO]- 808.32330 247.0
[M+CH3COO]- 822.33895 284.7
[M+Na-2H]- 784.29977 250.4
[M]+ 763.32455 256.5
[M]- 763.32565 256.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe