CID 175275

Einecs 277-031-3

Structural Information

Molecular Formula
C25H22ClNO6
SMILES
CC1=CC(=CC(=C1O)C(=O)O)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=C(C=C3)N(C)C)Cl
InChI
InChI=1S/C25H22ClNO6/c1-12-7-14(9-18(22(12)28)24(30)31)21(17-6-5-16(27(3)4)11-20(17)26)15-8-13(2)23(29)19(10-15)25(32)33/h5-11,28H,1-4H3,(H,30,31)(H,32,33)
InChIKey
AAMZDEGBAPMQAP-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

467.11356 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.12084 208.2
[M+Na]+ 490.10278 221.0
[M+NH4]+ 485.14738 212.1
[M+K]+ 506.07672 216.4
[M-H]- 466.10628 211.6
[M+Na-2H]- 488.08823 212.8
[M]+ 467.11301 211.0
[M]- 467.11411 211.0
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.