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

3
Patents

417.2304 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.23768 207.8
[M+Na]+ 440.21962 203.1
[M-H]- 416.22312 205.0
[M+NH4]+ 435.26422 205.2
[M+K]+ 456.19356 203.6
[M+H-H2O]+ 400.22766 196.3
[M+HCOO]- 462.22860 205.6
[M+CH3COO]- 476.24425 206.0
[M+Na-2H]- 438.20507 206.4
[M]+ 417.22985 205.2
[M]- 417.23095 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