CID 11495671

Schembl14253167

Structural Information

Molecular Formula
C27H27NO4
SMILES
CCOC(=O)C1=CC2=CC=CC=C2C3=C(C4=C(N13)C=C(C=C4)C(=O)OC)C5CCCCC5
InChI
InChI=1S/C27H27NO4/c1-3-32-27(30)23-15-18-11-7-8-12-20(18)25-24(17-9-5-4-6-10-17)21-14-13-19(26(29)31-2)16-22(21)28(23)25/h7-8,11-17H,3-6,9-10H2,1-2H3
InChIKey
YTSBNRYMXAIYAV-UHFFFAOYSA-N
Compound name
6-O-ethyl 9-O-methyl 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

429.194 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20128 205.2
[M+Na]+ 452.18322 212.1
[M-H]- 428.18672 212.9
[M+NH4]+ 447.22782 217.8
[M+K]+ 468.15716 206.5
[M+H-H2O]+ 412.19126 195.0
[M+HCOO]- 474.19220 220.6
[M+CH3COO]- 488.20785 213.9
[M+Na-2H]- 450.16867 205.2
[M]+ 429.19345 208.9
[M]- 429.19455 208.9
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

patents stripe