CID 16076897

Schembl15178697

Structural Information

Molecular Formula
C34H45ClN6O9S
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=C(C=C5C=CN=C(C5=N4)Cl)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H45ClN6O9S/c1-9-19-16-34(19,30(44)40-51(46,47)21-10-11-21)39-27(42)22-15-20(49-28-23(48-8)14-18-12-13-36-26(35)24(18)37-28)17-41(22)29(43)25(32(2,3)4)38-31(45)50-33(5,6)7/h9,12-14,19-22,25H,1,10-11,15-17H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,20-,22+,25-,34-/m1/s1
InChIKey
NVKGEFMXOQJLGZ-AKVLABSPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(8-chloro-3-methoxy-1,7-naphthyridin-2-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

4
Patents

748.26575 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.27303 246.3
[M+Na]+ 771.25497 244.6
[M-H]- 747.25847 252.2
[M+NH4]+ 766.29957 235.8
[M+K]+ 787.22891 242.2
[M+H-H2O]+ 731.26301 245.9
[M+HCOO]- 793.26395 244.7
[M+CH3COO]- 807.27960 281.5
[M+Na-2H]- 769.24042 230.4
[M]+ 748.26520 232.9
[M]- 748.26630 232.9
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