CID 73773

Crystal violet lactone

Structural Information

Molecular Formula
C26H29N3O2
SMILES
CN(C)C1=CC=C(C=C1)C2(C3=C(C=C(C=C3)N(C)C)C(=O)O2)C4=CC=C(C=C4)N(C)C
InChI
InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
InChIKey
IPAJDLMMTVZVPP-UHFFFAOYSA-N
Compound name
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

14228
Patents

415.22598 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.233256 204.5
[M+Na]+ 438.215198 210.7
[M-H]- 414.218704 219.9
[M+NH4]+ 433.259803 219.1
[M+K]+ 454.189138 209.7
[M+H-H2O]+ 398.223240 194.5
[M+HCOO]- 460.224181 229.0
[M+CH3COO]- 474.239831 245.1
[M+Na-2H]- 436.200646 205.3
[M]+ 415.22543142 209.7
[M]- 415.22652858 209.7
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

patents stripe