CID 16076973

Schembl12055291

Structural Information

Molecular Formula
C37H49N5O8S
SMILES
CC1=CC(=CC(=N1)C2=CC=CC=C2)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C37H49N5O8S/c1-9-24-20-37(24,33(45)41-51(47,48)27-15-16-27)40-31(43)29-19-26(49-25-17-22(2)38-28(18-25)23-13-11-10-12-14-23)21-42(29)32(44)30(35(3,4)5)39-34(46)50-36(6,7)8/h9-14,17-18,24,26-27,29-30H,1,15-16,19-21H2,2-8H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26-,29+,30-,37-/m1/s1
InChIKey
FWCCUHWGIJNSSY-JKLXKMQHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-methyl-6-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

723.3302 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.33748 239.3
[M+Na]+ 746.31942 236.5
[M-H]- 722.32292 247.9
[M+NH4]+ 741.36402 229.0
[M+K]+ 762.29336 235.0
[M+H-H2O]+ 706.32746 237.6
[M+HCOO]- 768.32840 243.6
[M+CH3COO]- 782.34405 279.5
[M+Na-2H]- 744.30487 238.2
[M]+ 723.32965 247.7
[M]- 723.33075 247.7
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