CID 242436

N-acetylcolchinol

Structural Information

Molecular Formula
C20H23NO5
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)O)OC)OC)OC
InChI
InChI=1S/C20H23NO5/c1-11(22)21-16-8-5-12-9-17(24-2)19(25-3)20(26-4)18(12)14-7-6-13(23)10-15(14)16/h6-7,9-10,16,23H,5,8H2,1-4H3,(H,21,22)/t16-/m0/s1
InChIKey
WJJZQSCOTJYYSP-INIZCTEOSA-N
Compound name
N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

219
Patents

357.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.164896 180.8
[M+Na]+ 380.146838 187.3
[M-H]- 356.150344 186.7
[M+NH4]+ 375.191443 194.8
[M+K]+ 396.120778 190.0
[M+H-H2O]+ 340.154880 175.4
[M+HCOO]- 402.155821 198.9
[M+CH3COO]- 416.171471 219.2
[M+Na-2H]- 378.132286 183.4
[M]+ 357.15707142 183.1
[M]- 357.15816858 183.1
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