CID 156811

La-viroidin

Structural Information

Molecular Formula
C36H52N8O15S
SMILES
CC1C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)(=O)C)C)O)O)CO)C(C)O
InChI
InChI=1S/C36H52N8O15S/c1-15-28(50)39-21(10-19-18-8-6-7-9-20(18)42-34(19)60(5,58)59)30(52)40-22(11-36(4,57)14-46)31(53)37-16(2)29(51)43-25(17(3)47)32(54)41-23(13-45)35(56)44-12-24(48)27(49)26(44)33(55)38-15/h6-9,15-17,21-27,42,45-49,57H,10-14H2,1-5H3,(H,37,53)(H,38,55)(H,39,50)(H,40,52)(H,41,54)(H,43,51)
InChIKey
RHTNFHDCGHWECM-UHFFFAOYSA-N
Compound name
12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-9,18-dimethyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-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

0
Patents

868.3273 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.33458 265.1
[M+Na]+ 891.31652 270.0
[M-H]- 867.32002 253.1
[M+NH4]+ 886.36112 262.0
[M+K]+ 907.29046 252.6
[M+H-H2O]+ 851.32456 238.4
[M+HCOO]- 913.32550 263.0
[M+CH3COO]- 927.34115 266.1
[M+Na-2H]- 889.30197 255.3
[M]+ 868.32675 265.5
[M]- 868.32785 265.5
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

No patent data available for this compound.