CID 3061895

79989-22-3

Structural Information

Molecular Formula
C27H31NO3
SMILES
CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CC4=CC=CC=C4)C=CC(=C3OC)OC
InChI
InChI=1S/C27H31NO3/c1-28-15-14-20-10-12-23(29-2)18-24(20)26-21(11-13-25(30-3)27(26)31-4)17-22(28)16-19-8-6-5-7-9-19/h5-13,18,22H,14-17H2,1-4H3
InChIKey
UKPKLOGAZMAXNZ-UHFFFAOYSA-N
Compound name
9-benzyl-3,4,16-trimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

417.2304 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.237676 207.8
[M+Na]+ 440.219618 203.1
[M-H]- 416.223124 205.0
[M+NH4]+ 435.264223 205.2
[M+K]+ 456.193558 203.6
[M+H-H2O]+ 400.227660 196.3
[M+HCOO]- 462.228601 205.6
[M+CH3COO]- 476.244251 206.0
[M+Na-2H]- 438.205066 206.4
[M]+ 417.22985142 205.2
[M]- 417.23094858 205.2
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