CID 16076948

Schembl12053907

Structural Information

Molecular Formula
C39H54N6O10S
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=C5C=CC(=CC5=CC(=N4)N6CCOCC6)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H54N6O10S/c1-9-24-21-39(24,35(48)43-56(50,51)27-11-12-27)42-32(46)29-20-26(22-45(29)34(47)31(37(2,3)4)41-36(49)55-38(5,6)7)54-33-28-13-10-25(52-8)18-23(28)19-30(40-33)44-14-16-53-17-15-44/h9-10,13,18-19,24,26-27,29,31H,1,11-12,14-17,20-22H2,2-8H3,(H,41,49)(H,42,46)(H,43,48)/t24-,26-,29+,31-,39-/m1/s1
InChIKey
UGSKDWNRMNMQEJ-FIVSYLEYSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxy-3-morpholin-4-ylisoquinolin-1-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

798.3622 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.36948 236.3
[M+Na]+ 821.35142 245.6
[M-H]- 797.35492 236.4
[M+NH4]+ 816.39602 239.6
[M+K]+ 837.32536 233.3
[M+H-H2O]+ 781.35946 216.7
[M+HCOO]- 843.36040 241.2
[M+CH3COO]- 857.37605 291.2
[M+Na-2H]- 819.33687 254.9
[M]+ 798.36165 257.1
[M]- 798.36275 257.1
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