CID 420660

Nsc 125876

Structural Information

Molecular Formula
C28H29N2O2
SMILES
CC1(C2=CC=CC=C2N(C1=CC3=C(C(=CC4=[N+](C5=CC=CC=C5C4(C)C)C)C3=O)O)C)C
InChI
InChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3/p+1
InChIKey
YOYCQJDHFJMODW-UHFFFAOYSA-O
Compound name
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

425.2229 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.23018 202.6
[M+Na]+ 448.21212 214.5
[M+NH4]+ 443.25672 209.4
[M+K]+ 464.18606 208.3
[M-H]- 424.21562 205.7
[M+Na-2H]- 446.19757 207.3
[M]+ 425.22235 204.8
[M]- 425.22345 204.8
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