CID 73556971

85610-13-5

Structural Information

Molecular Formula
C38H35N2O3
SMILES
CCC1=CC=CC(=C1NC2=CC3=C(C=C2)[O+]=C4C=CC(=CC4=C3C5=CC=CC=C5C(=O)O)NC6=C(C=CC=C6CC)C)C
InChI
InChI=1S/C38H34N2O3/c1-5-25-13-9-11-23(3)36(25)39-27-17-19-33-31(21-27)35(29-15-7-8-16-30(29)38(41)42)32-22-28(18-20-34(32)43-33)40-37-24(4)12-10-14-26(37)6-2/h7-22,39-40H,5-6H2,1-4H3/p+1
InChIKey
LMCFNJMOBWARJY-UHFFFAOYSA-O
Compound name
2-[2,7-bis(2-ethyl-6-methylanilino)xanthen-10-ium-9-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27208 250.2
[M+Na]+ 590.25402 271.8
[M+NH4]+ 585.29862 258.7
[M+K]+ 606.22796 259.6
[M-H]- 566.25752 265.0
[M+Na-2H]- 588.23947 261.2
[M]+ 567.26425 258.4
[M]- 567.26535 258.4
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.