CID 131751339

13-oxocryptopine

Structural Information

Molecular Formula
C21H21NO6
SMILES
CN1CCC2=CC(=C(C=C2C(=O)C(=O)C3=C(C1)C4=C(C=C3)OCO4)OC)OC
InChI
InChI=1S/C21H21NO6/c1-22-7-6-12-8-17(25-2)18(26-3)9-14(12)20(24)19(23)13-4-5-16-21(15(13)10-22)28-11-27-16/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKey
UFCVPEFVGGMGSE-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaene-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

383.1369 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 185.8
[M+Na]+ 406.12612 199.1
[M+NH4]+ 401.17072 191.8
[M+K]+ 422.10006 195.2
[M-H]- 382.12962 190.2
[M+Na-2H]- 404.11157 186.5
[M]+ 383.13635 188.7
[M]- 383.13745 188.7
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