CID 65782

Pirisudanol

Structural Information

Molecular Formula
C16H24N2O6
SMILES
CC1=NC=C(C(=C1O)CO)COC(=O)CCC(=O)OCCN(C)C
InChI
InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3
InChIKey
KTOAWCPDBUCJED-UHFFFAOYSA-N
Compound name
1-O-[2-(dimethylamino)ethyl] 4-O-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

1823
Patents

340.16342 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.170696 178.9
[M+Na]+ 363.152638 184.0
[M-H]- 339.156144 179.6
[M+NH4]+ 358.197243 190.2
[M+K]+ 379.126578 183.5
[M+H-H2O]+ 323.160680 170.8
[M+HCOO]- 385.161621 198.0
[M+CH3COO]- 399.177271 213.3
[M+Na-2H]- 361.138086 178.0
[M]+ 340.16287142 185.6
[M]- 340.16396858 185.6
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