CID 16076937

Schembl12055097

Structural Information

Molecular Formula
C38H51N5O9S
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)C6CC6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H51N5O9S/c1-9-22-19-38(22,34(46)42-53(48,49)25-13-14-25)41-32(44)29-17-24(20-43(29)33(45)31(36(2,3)4)40-35(47)52-37(5,6)7)51-30-18-27(21-10-11-21)39-28-16-23(50-8)12-15-26(28)30/h9,12,15-16,18,21-22,24-25,29,31H,1,10-11,13-14,17,19-20H2,2-8H3,(H,40,47)(H,41,44)(H,42,46)/t22-,24-,29+,31-,38-/m1/s1
InChIKey
PEYKBZMATXUWGL-MNDPNQTISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

753.34076 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.34804 233.4
[M+Na]+ 776.32998 227.7
[M-H]- 752.33348 238.8
[M+NH4]+ 771.37458 220.2
[M+K]+ 792.30392 227.4
[M+H-H2O]+ 736.33802 235.0
[M+HCOO]- 798.33896 233.2
[M+CH3COO]- 812.35461 278.3
[M+Na-2H]- 774.31543 249.8
[M]+ 753.34021 250.4
[M]- 753.34131 250.4
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