CID 13946324

8-carboxymethyldihydrochelerythrine

Structural Information

Molecular Formula
C23H21NO6
SMILES
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CC(=O)O
InChI
InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26)
InChIKey
OZWQDEDYZWNLMM-UHFFFAOYSA-N
Compound name
2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

407.1369 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14418 195.2
[M+Na]+ 430.12612 204.3
[M-H]- 406.12962 201.5
[M+NH4]+ 425.17072 207.2
[M+K]+ 446.10006 202.3
[M+H-H2O]+ 390.13416 187.0
[M+HCOO]- 452.13510 206.6
[M+CH3COO]- 466.15075 204.8
[M+Na-2H]- 428.11157 197.7
[M]+ 407.13635 202.3
[M]- 407.13745 202.3
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

patents stripe