CID 197775

Rhoeadine

Structural Information

Molecular Formula
C21H21NO6
SMILES
CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3
InChI
InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
InChIKey
XRBIHOLQAKITPP-SBHAEUEKSA-N
Compound name
(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

66
Patents

383.1369 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 181.2
[M+Na]+ 406.12612 189.8
[M-H]- 382.12962 192.2
[M+NH4]+ 401.17072 192.9
[M+K]+ 422.10006 192.0
[M+H-H2O]+ 366.13416 177.9
[M+HCOO]- 428.13510 189.6
[M+CH3COO]- 442.15075 191.6
[M+Na-2H]- 404.11157 183.6
[M]+ 383.13635 184.3
[M]- 383.13745 184.3
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.