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
2
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]+ 340.11798 174.7
[M+Na]+ 362.09992 188.1
[M-H]- 338.10342 181.5
[M+NH4]+ 357.14452 193.5
[M+K]+ 378.07386 184.5
[M+H-H2O]+ 322.10796 169.7
[M+HCOO]- 384.10890 189.4
[M+CH3COO]- 398.12455 187.2
[M+Na-2H]- 360.08537 179.1
[M]+ 339.11015 181.1
[M]- 339.11125 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.