CID 440589

Dihydrochelirubine

Structural Information

Molecular Formula
C21H17NO5
SMILES
CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3
InChI
InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
InChIKey
JPXUJRDPZQUCNV-UHFFFAOYSA-N
Compound name
15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

49
Patents

363.1107 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11798 182.7
[M+Na]+ 386.09992 198.3
[M+NH4]+ 381.14452 192.3
[M+K]+ 402.07386 195.4
[M-H]- 362.10342 191.5
[M+Na-2H]- 384.08537 182.2
[M]+ 363.11015 187.8
[M]- 363.11125 187.8
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