CID 3047268

63170-50-3

Structural Information

Molecular Formula
C27H24ClNO4
SMILES
CC1=CC=C(C=C1)COC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C27H24ClNO4/c1-17-4-6-19(7-5-17)16-33-26(30)15-23-18(2)29(25-13-12-22(32-3)14-24(23)25)27(31)20-8-10-21(28)11-9-20/h4-14H,15-16H2,1-3H3
InChIKey
ONUWFFHIGWDUMT-UHFFFAOYSA-N
Compound name
(4-methylphenyl)methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

461.13937 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.14665 212.9
[M+Na]+ 484.12859 222.7
[M-H]- 460.13209 223.1
[M+NH4]+ 479.17319 223.8
[M+K]+ 500.10253 216.1
[M+H-H2O]+ 444.13663 203.2
[M+HCOO]- 506.13757 229.0
[M+CH3COO]- 520.15322 234.0
[M+Na-2H]- 482.11404 210.5
[M]+ 461.13882 222.7
[M]- 461.13992 222.7
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