CID 16076957

Schembl12053912

Structural Information

Molecular Formula
C37H47N5O8S
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(=NC=C4)C5=CC=CC=C5)NC(=O)OC6CCCC6
InChI
InChI=1S/C37H47N5O8S/c1-5-24-21-37(24,34(45)41-51(47,48)28-15-16-28)40-32(43)30-20-27(49-26-17-18-38-29(19-26)23-11-7-6-8-12-23)22-42(30)33(44)31(36(2,3)4)39-35(46)50-25-13-9-10-14-25/h5-8,11-12,17-19,24-25,27-28,30-31H,1,9-10,13-16,20-22H2,2-4H3,(H,39,46)(H,40,43)(H,41,45)/t24-,27-,30+,31-,37-/m1/s1
InChIKey
XINUVOSWRPMBAI-YLAOXEJSSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylpyridin-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

721.3145 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.32178 230.8
[M+Na]+ 744.30372 226.7
[M-H]- 720.30722 241.7
[M+NH4]+ 739.34832 221.4
[M+K]+ 760.27766 225.8
[M+H-H2O]+ 704.31176 230.1
[M+HCOO]- 766.31270 236.1
[M+CH3COO]- 780.32835 276.0
[M+Na-2H]- 742.28917 228.0
[M]+ 721.31395 236.1
[M]- 721.31505 236.1
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