CID 3033935

Einecs 228-795-1

Structural Information

Molecular Formula
C29H30N2O6
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=C(C(=O)C=C3C(=O)O)C(=O)O)C4=C(O2)C=C(C=C4)N(CC)CC
InChI
InChI=1S/C29H30N2O6/c1-5-30(6-2)17-9-11-19-25(13-17)37-26-14-18(31(7-3)8-4)10-12-20(26)27(19)21-15-23(29(35)36)24(32)16-22(21)28(33)34/h9-16H,5-8H2,1-4H3,(H,33,34)(H,35,36)
InChIKey
OLPOKLCDFWBRIR-UHFFFAOYSA-N
Compound name
3-[3,6-bis(diethylamino)xanthen-9-ylidene]-6-oxocyclohexa-1,4-diene-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.2104 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21768 221.1
[M+Na]+ 525.19962 231.9
[M+NH4]+ 520.24422 225.2
[M+K]+ 541.17356 226.7
[M-H]- 501.20312 226.0
[M+Na-2H]- 523.18507 222.9
[M]+ 502.20985 223.7
[M]- 502.21095 223.7
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.