CID 39616

50332-06-4

Structural Information

Molecular Formula
C22H21NO8
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=C(C(=C4)OC)OC)OC)OCO3)CC(=O)O
InChI
InChI=1S/C22H21NO8/c1-11-13(8-20(24)25)14-7-16-17(31-10-30-16)9-15(14)23(11)22(26)12-5-18(27-2)21(29-4)19(6-12)28-3/h5-7,9H,8,10H2,1-4H3,(H,24,25)
InChIKey
WLTPXYFSXYGATR-UHFFFAOYSA-N
Compound name
2-[6-methyl-5-(3,4,5-trimethoxybenzoyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1267 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13398 197.6
[M+Na]+ 450.11592 207.1
[M-H]- 426.11942 206.7
[M+NH4]+ 445.16052 208.7
[M+K]+ 466.08986 207.4
[M+H-H2O]+ 410.12396 191.5
[M+HCOO]- 472.12490 214.9
[M+CH3COO]- 486.14055 227.7
[M+Na-2H]- 448.10137 196.4
[M]+ 427.12615 209.9
[M]- 427.12725 209.9
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.