CID 16076942

Schembl12055389

Structural Information

Molecular Formula
C40H50N6O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=N6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H50N6O9S/c1-9-23-21-40(23,36(49)45-56(51,52)26-14-15-26)44-34(47)31-19-25(22-46(31)35(48)33(38(2,3)4)43-37(50)55-39(5,6)7)54-32-20-30(28-12-10-11-17-41-28)42-29-18-24(53-8)13-16-27(29)32/h9-13,16-18,20,23,25-26,31,33H,1,14-15,19,21-22H2,2-8H3,(H,43,50)(H,44,47)(H,45,49)/t23-,25-,31+,33-,40-/m1/s1
InChIKey
UHBQVLWKLAFLLI-MZINWZBCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-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

15
Patents

790.336 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.34328 232.6
[M+Na]+ 813.32522 244.4
[M-H]- 789.32872 234.0
[M+NH4]+ 808.36982 236.9
[M+K]+ 829.29916 229.6
[M+H-H2O]+ 773.33326 211.6
[M+HCOO]- 835.33420 238.6
[M+CH3COO]- 849.34985 289.4
[M+Na-2H]- 811.31067 250.6
[M]+ 790.33545 257.9
[M]- 790.33655 257.9
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

patents stripe