CID 75162816

Ns00116996

Structural Information

Molecular Formula
C25H33N2O6
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/p+1
InChIKey
CXPKQHSXFUNBMP-UHFFFAOYSA-O
Compound name
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.23386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.24114 212.5
[M+Na]+ 480.22308 221.9
[M+NH4]+ 475.26768 217.4
[M+K]+ 496.19702 219.2
[M-H]- 456.22658 216.4
[M+Na-2H]- 478.20853 213.6
[M]+ 457.23331 215.1
[M]- 457.23441 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.