CID 16076953

Schembl12774776

Structural Information

Molecular Formula
C40H49N5O8S2
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=CS5)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H49N5O8S2/c1-8-25-22-40(25,36(48)44-55(50,51)28-16-17-28)43-34(46)31-21-27(23-45(31)35(47)33(38(2,3)4)42-37(49)53-39(5,6)7)52-26-19-29(24-13-10-9-11-14-24)41-30(20-26)32-15-12-18-54-32/h8-15,18-20,25,27-28,31,33H,1,16-17,21-23H2,2-7H3,(H,42,49)(H,43,46)(H,44,48)/t25-,27-,31+,33-,40-/m1/s1
InChIKey
VLOWBHNFCAKUNH-BPANHFEHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenyl-6-thiophen-2-ylpyridin-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

13
Patents

791.30225 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.30953 237.0
[M+Na]+ 814.29147 232.7
[M-H]- 790.29497 246.9
[M+NH4]+ 809.33607 226.0
[M+K]+ 830.26541 231.8
[M+H-H2O]+ 774.29951 237.4
[M+HCOO]- 836.30045 238.6
[M+CH3COO]- 850.31610 284.2
[M+Na-2H]- 812.27692 248.7
[M]+ 791.30170 245.7
[M]- 791.30280 245.7
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