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 237.8
[M+Na]+ 659.20187 236.5
[M-H]- 635.20537 231.1
[M+NH4]+ 654.24647 236.9
[M+K]+ 675.17581 238.7
[M+H-H2O]+ 619.20991 228.3
[M+HCOO]- 681.21085 238.6
[M+CH3COO]- 695.22650 242.5
[M+Na-2H]- 657.18732 256.9
[M]+ 636.21210 241.6
[M]- 636.21320 241.6
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