CID 266123

Nsc103248

Structural Information

Molecular Formula
C42H53N3O7
SMILES
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6CCCN6C(=O)OCC7=CC=CC=C7)OC)OC)OC)OC
InChI
InChI=1S/C42H53N3O7/c1-6-28-25-43-17-14-29-21-37(48-2)39(50-4)23-32(29)35(43)19-31(28)20-36-33-24-40(51-5)38(49-3)22-30(33)15-18-44(36)41(46)34-13-10-16-45(34)42(47)52-26-27-11-8-7-9-12-27/h7-9,11-12,21-24,28,31,34-36H,6,10,13-20,25-26H2,1-5H3
InChIKey
PLOQAOPTFMOLKS-UHFFFAOYSA-N
Compound name
benzyl 2-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.38837 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39565 274.9
[M+Na]+ 734.37759 272.2
[M-H]- 710.38109 281.9
[M+NH4]+ 729.42219 271.1
[M+K]+ 750.35153 268.0
[M+H-H2O]+ 694.38563 258.9
[M+HCOO]- 756.38657 273.9
[M+CH3COO]- 770.40222 273.8
[M+Na-2H]- 732.36304 262.6
[M]+ 711.38782 274.0
[M]- 711.38892 274.0
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

No patent data available for this compound.