CID 162679554

Yct529 free acid

Structural Information

Molecular Formula
C29H25NO3
SMILES
CC1=CC=C(C=C1)C2=CC(OC3=C2C=C(C=C3)C4=CC=C(N4)C5=CC=C(C=C5)C(=O)O)(C)C
InChI
InChI=1S/C29H25NO3/c1-18-4-6-19(7-5-18)24-17-29(2,3)33-27-15-12-22(16-23(24)27)26-14-13-25(30-26)20-8-10-21(11-9-20)28(31)32/h4-17,30H,1-3H3,(H,31,32)
InChIKey
QLXSCDXZOYRDAX-UHFFFAOYSA-N
Compound name
4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

435.18344 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.19072 209.4
[M+Na]+ 458.17266 217.4
[M-H]- 434.17616 220.5
[M+NH4]+ 453.21726 219.0
[M+K]+ 474.14660 210.8
[M+H-H2O]+ 418.18070 198.8
[M+HCOO]- 480.18164 224.4
[M+CH3COO]- 494.19729 218.0
[M+Na-2H]- 456.15811 208.2
[M]+ 435.18289 209.3
[M]- 435.18399 209.3
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

patents stripe