CID 42634

Brn 0869291

Structural Information

Molecular Formula
C27H21ClN2O4
SMILES
CN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3Cl)C4=C(N(C5=CC=CC=C54)C)C(=O)O
InChI
InChI=1S/C27H21ClN2O4/c1-29-19-13-7-4-10-16(19)22(24(29)26(31)32)21(15-9-3-6-12-18(15)28)23-17-11-5-8-14-20(17)30(2)25(23)27(33)34/h3-14,21H,1-2H3,(H,31,32)(H,33,34)
InChIKey
LJXQKCQLHWDGSY-UHFFFAOYSA-N
Compound name
3-[(2-carboxy-1-methylindol-3-yl)-(2-chlorophenyl)methyl]-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.119 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12628 212.4
[M+Na]+ 495.10822 229.0
[M+NH4]+ 490.15282 218.8
[M+K]+ 511.08216 225.1
[M-H]- 471.11172 217.0
[M+Na-2H]- 493.09367 218.7
[M]+ 472.11845 216.5
[M]- 472.11955 216.5
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.