CID 121231153

Viroidin

Structural Information

Molecular Formula
C38H56N8O15S
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)O)O)CO)[C@H](C)O)C(C)C)C[C@](C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)(=O)C
InChI
InChI=1S/C38H56N8O15S/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)62(6,60)61/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)/t17-,18-,22-,23-,24+,25+,26-,27+,28-,29+,38+/m0/s1
InChIKey
GGMBQTGHAVBBST-JTJGPURJSA-N
Compound name
(3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-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

5
References

19
Patents

896.3586 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.36588 278.6
[M+Na]+ 919.34782 285.3
[M+NH4]+ 914.39242 282.3
[M+K]+ 935.32176 284.2
[M-H]- 895.35132 276.9
[M+Na-2H]- 917.33327 287.7
[M]+ 896.35805 281.0
[M]- 896.35915 281.0
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