CID 50204

Apyramide

Structural Information

Molecular Formula
C27H23ClN2O5
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31)
InChIKey
KWUFTKVMXUYTBF-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

490.12955 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13683 217.6
[M+Na]+ 513.11877 226.0
[M-H]- 489.12227 227.9
[M+NH4]+ 508.16337 226.6
[M+K]+ 529.09271 220.5
[M+H-H2O]+ 473.12681 207.9
[M+HCOO]- 535.12775 234.0
[M+CH3COO]- 549.14340 241.0
[M+Na-2H]- 511.10422 215.2
[M]+ 490.12900 226.9
[M]- 490.13010 226.9
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