CID 37790

37585-59-4

Structural Information

Molecular Formula
C20H17NO5
SMILES
CC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC4=C(C=C32)OCO4)CC(=O)O)C
InChI
InChI=1S/C20H17NO5/c1-11-3-5-13(6-4-11)20(24)21-12(2)14(8-19(22)23)15-7-17-18(9-16(15)21)26-10-25-17/h3-7,9H,8,10H2,1-2H3,(H,22,23)
InChIKey
LBJXJCKHTNSLIN-UHFFFAOYSA-N
Compound name
2-[6-methyl-5-(4-methylbenzoyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

351.1107 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 181.2
[M+Na]+ 374.09992 191.2
[M-H]- 350.10342 190.1
[M+NH4]+ 369.14452 195.5
[M+K]+ 390.07386 189.3
[M+H-H2O]+ 334.10796 175.4
[M+HCOO]- 396.10890 199.1
[M+CH3COO]- 410.12455 193.2
[M+Na-2H]- 372.08537 181.5
[M]+ 351.11015 187.9
[M]- 351.11125 187.9
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

patents stripe