CID 98570

Allocryptopine

Structural Information

Molecular Formula
C21H23NO5
SMILES
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
InChI
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
InChIKey
HYBRYAPKQCZIAE-UHFFFAOYSA-N
Compound name
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
6
Annotation Hits

62
References

513
Patents

369.15762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16490 183.2
[M+Na]+ 392.14684 191.8
[M-H]- 368.15034 187.1
[M+NH4]+ 387.19144 194.1
[M+K]+ 408.12078 191.2
[M+H-H2O]+ 352.15488 179.1
[M+HCOO]- 414.15582 196.7
[M+CH3COO]- 428.17147 193.0
[M+Na-2H]- 390.13229 185.0
[M]+ 369.15707 185.6
[M]- 369.15817 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