CID 42589

Brn 0465985

Structural Information

Molecular Formula
C26H26ClNO7
SMILES
CCOC(=O)C(C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)C(=O)OCC
InChI
InChI=1S/C26H26ClNO7/c1-5-34-25(31)23(26(32)35-6-2)22(29)14-19-15(3)28(21-12-11-18(33-4)13-20(19)21)24(30)16-7-9-17(27)10-8-16/h7-13,23H,5-6,14H2,1-4H3
InChIKey
HLEVUODDKUBNNF-UHFFFAOYSA-N
Compound name
diethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.13977 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.14705 214.6
[M+Na]+ 522.12899 221.7
[M-H]- 498.13249 221.5
[M+NH4]+ 517.17359 223.7
[M+K]+ 538.10293 218.6
[M+H-H2O]+ 482.13703 206.7
[M+HCOO]- 544.13797 228.1
[M+CH3COO]- 558.15362 240.6
[M+Na-2H]- 520.11444 209.4
[M]+ 499.13922 227.6
[M]- 499.14032 227.6
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.