CID 5321312

Simulansamide

Structural Information

Molecular Formula
C22H23NO6
SMILES
CN(C=O)C1=C(C=CC2=CC(=C(C=C21)OC)OC)C3=C(C(=C(C=C3)OC)OC)O
InChI
InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3
InChIKey
QNIQCCMVUPVMMU-UHFFFAOYSA-N
Compound name
N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.15253 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15981 192.9
[M+Na]+ 420.14175 201.5
[M-H]- 396.14525 201.4
[M+NH4]+ 415.18635 205.2
[M+K]+ 436.11569 200.0
[M+H-H2O]+ 380.14979 183.4
[M+HCOO]- 442.15073 215.2
[M+CH3COO]- 456.16638 230.0
[M+Na-2H]- 418.12720 194.5
[M]+ 397.15198 202.6
[M]- 397.15308 202.6
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.