CID 372204

Nsc647155

Structural Information

Molecular Formula
C26H28N2O4
SMILES
COC(=O)C(CC=C)C1(C2=C(CCN1CC3=CC=CC=C3)C4=CC=CC=C4N2)C(=O)OC
InChI
InChI=1S/C26H28N2O4/c1-4-10-21(24(29)31-2)26(25(30)32-3)23-20(19-13-8-9-14-22(19)27-23)15-16-28(26)17-18-11-6-5-7-12-18/h4-9,11-14,21,27H,1,10,15-17H2,2-3H3
InChIKey
AQSCCDQPRYKVOE-UHFFFAOYSA-N
Compound name
methyl 2-benzyl-1-(1-methoxy-1-oxopent-4-en-2-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2049 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.21218 207.4
[M+Na]+ 455.19412 212.6
[M-H]- 431.19762 211.1
[M+NH4]+ 450.23872 218.6
[M+K]+ 471.16806 206.8
[M+H-H2O]+ 415.20216 197.5
[M+HCOO]- 477.20310 220.2
[M+CH3COO]- 491.21875 226.5
[M+Na-2H]- 453.17957 206.5
[M]+ 432.20435 209.3
[M]- 432.20545 209.3
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

No patent data available for this compound.