CID 44152

Imt-3

Structural Information

Molecular Formula
C28H24ClNO6
SMILES
CC1=CC(=CC=C1)C(=O)OCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C28H24ClNO6/c1-17-5-4-6-20(13-17)28(33)36-16-35-26(31)15-23-18(2)30(25-12-11-22(34-3)14-24(23)25)27(32)19-7-9-21(29)10-8-19/h4-14H,15-16H2,1-3H3
InChIKey
YKZALGKFMFHYHE-UHFFFAOYSA-N
Compound name
[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.1292 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.13648 220.3
[M+Na]+ 528.11842 228.9
[M-H]- 504.12192 230.6
[M+NH4]+ 523.16302 229.0
[M+K]+ 544.09236 224.0
[M+H-H2O]+ 488.12646 210.5
[M+HCOO]- 550.12740 235.5
[M+CH3COO]- 564.14305 240.7
[M+Na-2H]- 526.10387 216.9
[M]+ 505.12865 231.9
[M]- 505.12975 231.9
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.