CID 16076949

Schembl12055253

Structural Information

Molecular Formula
C32H43N5O8S
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)C)OC3=CC=NC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43N5O8S/c1-9-19-17-32(19,28(40)36-46(8,42)43)35-26(38)23-16-20(44-24-14-15-33-22-13-11-10-12-21(22)24)18-37(23)27(39)25(30(2,3)4)34-29(41)45-31(5,6)7/h9-15,19-20,23,25H,1,16-18H2,2-8H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20-,23+,25-,32-/m1/s1
InChIKey
JBLWCULMLHYRMA-XWKIDXCESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

657.28326 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.29054 241.4
[M+Na]+ 680.27248 240.9
[M-H]- 656.27598 247.0
[M+NH4]+ 675.31708 238.3
[M+K]+ 696.24642 239.4
[M+H-H2O]+ 640.28052 237.6
[M+HCOO]- 702.28146 246.0
[M+CH3COO]- 716.29711 272.1
[M+Na-2H]- 678.25793 243.9
[M]+ 657.28271 249.5
[M]- 657.28381 249.5
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