CID 3086146

Corynetoxin

Structural Information

Molecular Formula
C24H36N4O16
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@H](C(O2)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O)NC=O)CO)O)O
InChI
InChI=1S/C24H36N4O16/c1-7(31)26-13-17(37)15(35)10(5-29)42-23(13)44-22-12(25-6-30)16(36)14(34)9(41-22)4-8(32)20-18(38)19(39)21(43-20)28-3-2-11(33)27-24(28)40/h2-3,6,8-10,12-23,29,32,34-39H,4-5H2,1H3,(H,25,30)(H,26,31)(H,27,33,40)/t8?,9?,10-,12-,13-,14+,15-,16-,17-,18+,19-,20-,21-,22+,23-/m1/s1
InChIKey
WQLKWNVBCAMBSA-QTONSFHWSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-3-formamido-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

636.21265 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.21993 234.1
[M+Na]+ 659.20187 236.0
[M+NH4]+ 654.24647 235.4
[M+K]+ 675.17581 238.9
[M-H]- 635.20537 228.5
[M+Na-2H]- 657.18732 250.8
[M]+ 636.21210 233.4
[M]- 636.21320 233.4
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