CID 6449695

(e)-6-benzyl-11-(5-carboxypentylidene)-5,11-dihydropyrido(4,3-c)(1)benzazepin-5(6h)-one

Structural Information

Molecular Formula
C26H24N2O3
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3/C(=C\CCCCC(=O)O)/C4=C(C2=O)C=CN=C4
InChI
InChI=1S/C26H24N2O3/c29-25(30)14-6-2-5-11-20-21-12-7-8-13-24(21)28(18-19-9-3-1-4-10-19)26(31)22-15-16-27-17-23(20)22/h1,3-4,7-13,15-17H,2,5-6,14,18H2,(H,29,30)/b20-11+
InChIKey
LSCULPZBOQGENX-RGVLZGJSSA-N
Compound name
(6E)-6-(6-benzyl-5-oxopyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

412.17868 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18596 202.5
[M+Na]+ 435.16790 208.2
[M-H]- 411.17140 207.4
[M+NH4]+ 430.21250 210.8
[M+K]+ 451.14184 205.1
[M+H-H2O]+ 395.17594 192.9
[M+HCOO]- 457.17688 216.4
[M+CH3COO]- 471.19253 209.7
[M+Na-2H]- 433.15335 204.6
[M]+ 412.17813 200.6
[M]- 412.17923 200.6
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