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 179.3
[M+Na]+ 374.09992 192.7
[M+NH4]+ 369.14452 185.9
[M+K]+ 390.07386 191.7
[M-H]- 350.10342 184.1
[M+Na-2H]- 372.08537 182.1
[M]+ 351.11015 182.6
[M]- 351.11125 182.6
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

patents stripe