CID 44151

Imb-1

Structural Information

Molecular Formula
C27H22ClNO6
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCOC(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H22ClNO6/c1-17-22(15-25(30)34-16-35-27(32)19-6-4-3-5-7-19)23-14-21(33-2)12-13-24(23)29(17)26(31)18-8-10-20(28)11-9-18/h3-14H,15-16H2,1-2H3
InChIKey
SPOHBRIBTFAVAK-UHFFFAOYSA-N
Compound name
[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

491.11356 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.12084 215.9
[M+Na]+ 514.10278 224.2
[M-H]- 490.10628 226.0
[M+NH4]+ 509.14738 224.9
[M+K]+ 530.07672 219.3
[M+H-H2O]+ 474.11082 206.0
[M+HCOO]- 536.11176 231.5
[M+CH3COO]- 550.12741 236.6
[M+Na-2H]- 512.08823 213.7
[M]+ 491.11301 226.8
[M]- 491.11411 226.8
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