CID 386809

Nsc679517

Structural Information

Molecular Formula
C32H34N4O7
SMILES
CN(C)C1=CC(=C(C=C1)C2(CCCN(CCC3=C2NC4=CC=CC=C34)C(=O)OC5=CC=CC=C5[N+](=O)[O-])C(=O)OC)OC
InChI
InChI=1S/C32H34N4O7/c1-34(2)21-14-15-24(28(20-21)41-3)32(30(37)42-4)17-9-18-35(31(38)43-27-13-8-7-12-26(27)36(39)40)19-16-23-22-10-5-6-11-25(22)33-29(23)32/h5-8,10-15,20,33H,9,16-19H2,1-4H3
InChIKey
QTPRLNBFMVXMKS-UHFFFAOYSA-N
Compound name
7-O-methyl 3-O-(2-nitrophenyl) 7-[4-(dimethylamino)-2-methoxyphenyl]-1,2,4,5,6,8-hexahydroazonino[5,4-b]indole-3,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.24274 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.25002 236.9
[M+Na]+ 609.23196 230.3
[M-H]- 585.23546 233.2
[M+NH4]+ 604.27656 233.2
[M+K]+ 625.20590 230.9
[M+H-H2O]+ 569.24000 224.5
[M+HCOO]- 631.24094 233.0
[M+CH3COO]- 645.25659 232.8
[M+Na-2H]- 607.21741 231.8
[M]+ 586.24219 232.9
[M]- 586.24329 232.9
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.