CID 156810

Deoxoviroidin

Structural Information

Molecular Formula
C38H56N8O14S
SMILES
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)C
InChI
InChI=1S/C38H56N8O14S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)61(6)60/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)
InChIKey
DRXIYUJGLISREH-UHFFFAOYSA-N
Compound name
12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfinyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

880.36365 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.37093 280.9
[M+Na]+ 903.35287 287.6
[M+NH4]+ 898.39747 284.7
[M+K]+ 919.32681 286.3
[M-H]- 879.35637 279.2
[M+Na-2H]- 901.33832 290.4
[M]+ 880.36310 283.4
[M]- 880.36420 283.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe