CID 16076952

Schembl12055397

Structural Information

Molecular Formula
C33H44N6O8S2
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=NC=NC(=C4)C5=CC=CS5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H44N6O8S2/c1-8-19-16-33(19,29(42)38-49(44,45)21-11-12-21)37-27(40)23-14-20(46-25-15-22(34-18-35-25)24-10-9-13-48-24)17-39(23)28(41)26(31(2,3)4)36-30(43)47-32(5,6)7/h8-10,13,15,18-21,23,26H,1,11-12,14,16-17H2,2-7H3,(H,36,43)(H,37,40)(H,38,42)/t19-,20-,23+,26-,33-/m1/s1
InChIKey
HQFPKPVFUUWRMQ-NRDBWUQZSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-thiophen-2-ylpyrimidin-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

16
Patents

716.2662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.27348 233.7
[M+Na]+ 739.25542 230.7
[M-H]- 715.25892 241.0
[M+NH4]+ 734.30002 224.3
[M+K]+ 755.22936 228.3
[M+H-H2O]+ 699.26346 234.0
[M+HCOO]- 761.26440 234.6
[M+CH3COO]- 775.28005 272.8
[M+Na-2H]- 737.24087 234.0
[M]+ 716.26565 242.4
[M]- 716.26675 242.4
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