CID 215780

36233-19-9

Structural Information

Molecular Formula
C22H22ClNO6
SMILES
CC1=C(C2=C(N1CC(=O)OCC(CO)O)C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H22ClNO6/c1-13-21(22(28)14-3-5-15(23)6-4-14)18-8-7-17(29-2)9-19(18)24(13)10-20(27)30-12-16(26)11-25/h3-9,16,25-26H,10-12H2,1-2H3
InChIKey
ABRLCTQFNJRQJL-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.11356 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12084 198.0
[M+Na]+ 454.10278 206.3
[M-H]- 430.10628 202.7
[M+NH4]+ 449.14738 208.9
[M+K]+ 470.07672 201.5
[M+H-H2O]+ 414.11082 190.8
[M+HCOO]- 476.11176 211.2
[M+CH3COO]- 490.12741 223.5
[M+Na-2H]- 452.08823 195.7
[M]+ 431.11301 207.3
[M]- 431.11411 207.3
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.