CID 356662

Sanguirubine

Structural Information

Molecular Formula
C22H20NO5
SMILES
C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC(=C(C=C5C=C4)OC)OC)OC)OCO3
InChI
InChI=1S/C22H20NO5/c1-23-10-15-20(18(26-4)9-19-22(15)28-11-27-19)13-6-5-12-7-16(24-2)17(25-3)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1
InChIKey
FUAPOWMHFINSMM-UHFFFAOYSA-N
Compound name
3,16,17-trimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,4,9,11,14,16,18,20-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

378.13416 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14144 191.6
[M+Na]+ 401.12338 203.3
[M-H]- 377.12688 200.4
[M+NH4]+ 396.16798 205.5
[M+K]+ 417.09732 195.8
[M+H-H2O]+ 361.13142 185.3
[M+HCOO]- 423.13236 207.9
[M+CH3COO]- 437.14801 216.5
[M+Na-2H]- 399.10883 199.8
[M]+ 378.13361 201.3
[M]- 378.13471 201.3
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