CID 90659124

6-hydroxy-allocryptopine

Structural Information

Molecular Formula
C21H23NO6
SMILES
CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC(=C2OC)OC
InChI
InChI=1S/C21H23NO6/c1-22-10-15-12(4-5-17(25-2)21(15)26-3)6-16(23)14-9-19-18(27-11-28-19)7-13(14)8-20(22)24/h4-5,7,9,20,24H,6,8,10-11H2,1-3H3
InChIKey
IILCKSYIKQRGAO-UHFFFAOYSA-N
Compound name
12-hydroxy-7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

385.15253 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15981 186.7
[M+Na]+ 408.14175 195.5
[M-H]- 384.14525 189.7
[M+NH4]+ 403.18635 196.4
[M+K]+ 424.11569 194.9
[M+H-H2O]+ 368.14979 183.1
[M+HCOO]- 430.15073 198.8
[M+CH3COO]- 444.16638 196.0
[M+Na-2H]- 406.12720 187.9
[M]+ 385.15198 189.4
[M]- 385.15308 189.4
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

No patent data available for this compound.