CID 40937

2,3-di-9h-xanthen-9-yl-1h-indole-1-acetic acid

Structural Information

Molecular Formula
C36H25NO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C4=C(N(C5=CC=CC=C54)CC(=O)O)C6C7=CC=CC=C7OC8=CC=CC=C68
InChI
InChI=1S/C36H25NO4/c38-32(39)21-37-27-16-6-1-11-22(27)35(33-23-12-2-7-17-28(23)40-29-18-8-3-13-24(29)33)36(37)34-25-14-4-9-19-30(25)41-31-20-10-5-15-26(31)34/h1-20,33-34H,21H2,(H,38,39)
InChIKey
MPTVCJGKBAHYHW-UHFFFAOYSA-N
Compound name
2-[2,3-bis(9H-xanthen-9-yl)indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.17834 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.18562 233.8
[M+Na]+ 558.16756 254.4
[M+NH4]+ 553.21216 243.2
[M+K]+ 574.14150 244.1
[M-H]- 534.17106 245.8
[M+Na-2H]- 556.15301 240.2
[M]+ 535.17779 240.8
[M]- 535.17889 240.8
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

No patent data available for this compound.