CID 494861

Nsc634123

Structural Information

Molecular Formula
C21H27N3O5
SMILES
CCOC(=O)C(CCC1C2=C(CC(N1)C(=O)N)C3=CC=CC=C3N2)C(=O)OCC
InChI
InChI=1S/C21H27N3O5/c1-3-28-20(26)13(21(27)29-4-2)9-10-16-18-14(11-17(23-16)19(22)25)12-7-5-6-8-15(12)24-18/h5-8,13,16-17,23-24H,3-4,9-11H2,1-2H3,(H2,22,25)
InChIKey
JFJLMCAECWCMRY-UHFFFAOYSA-N
Compound name
diethyl 2-[2-(3-carbamoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.19507 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20235 195.7
[M+Na]+ 424.18429 199.1
[M-H]- 400.18779 194.5
[M+NH4]+ 419.22889 205.4
[M+K]+ 440.15823 195.2
[M+H-H2O]+ 384.19233 187.7
[M+HCOO]- 446.19327 207.2
[M+CH3COO]- 460.20892 222.1
[M+Na-2H]- 422.16974 192.9
[M]+ 401.19452 195.9
[M]- 401.19562 195.9
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.