CID 5465778

Rutagravine

Structural Information

Molecular Formula
C19H17NO5
SMILES
CC1(COC2C1OC3=C2C4=C(C(=C3)O)C(=O)C5=CC=CC=C5N4C)O
InChI
InChI=1S/C19H17NO5/c1-19(23)8-24-17-14-12(25-18(17)19)7-11(21)13-15(14)20(2)10-6-4-3-5-9(10)16(13)22/h3-7,17-18,21,23H,8H2,1-2H3
InChIKey
SWALXCKAJQTSAC-UHFFFAOYSA-N
Compound name
6,11-dihydroxy-6,20-dimethyl-4,8-dioxa-20-azapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1107 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.117976 174.7
[M+Na]+ 362.099918 188.1
[M-H]- 338.103424 181.5
[M+NH4]+ 357.144523 193.5
[M+K]+ 378.073858 184.5
[M+H-H2O]+ 322.107960 169.7
[M+HCOO]- 384.108901 189.4
[M+CH3COO]- 398.124551 187.2
[M+Na-2H]- 360.085366 179.1
[M]+ 339.11015142 181.1
[M]- 339.11124858 181.1
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

No patent data available for this compound.