CID 10224267

Aleplasinin

Structural Information

Molecular Formula
C28H27NO3
SMILES
CC1=CC(=CC=C1)C2=CC3=C(C=C2)N(C=C3C(=O)C(=O)O)CC4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
InChIKey
HSXLMAFNWCSZGP-UHFFFAOYSA-N
Compound name
2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

141
Patents

425.1991 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.20638 207.0
[M+Na]+ 448.18832 214.6
[M-H]- 424.19182 215.8
[M+NH4]+ 443.23292 217.5
[M+K]+ 464.16226 208.3
[M+H-H2O]+ 408.19636 197.7
[M+HCOO]- 470.19730 223.9
[M+CH3COO]- 484.21295 229.0
[M+Na-2H]- 446.17377 205.9
[M]+ 425.19855 210.7
[M]- 425.19965 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe