CID 6434232

1-cinnamoyl-2-methyl-5,6-methylenedioxy-3-indolylacetic acid

Structural Information

Molecular Formula
C21H17NO5
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)/C=C\C4=CC=CC=C4)OCO3)CC(=O)O
InChI
InChI=1S/C21H17NO5/c1-13-15(10-21(24)25)16-9-18-19(27-12-26-18)11-17(16)22(13)20(23)8-7-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,24,25)/b8-7-
InChIKey
BAOWVODWXXCRBH-FPLPWBNLSA-N
Compound name
2-[6-methyl-5-[(Z)-3-phenylprop-2-enoyl]-[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

363.1107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11798 185.1
[M+Na]+ 386.09992 194.1
[M-H]- 362.10342 193.4
[M+NH4]+ 381.14452 198.5
[M+K]+ 402.07386 191.3
[M+H-H2O]+ 346.10796 178.9
[M+HCOO]- 408.10890 202.8
[M+CH3COO]- 422.12455 196.3
[M+Na-2H]- 384.08537 185.4
[M]+ 363.11015 190.8
[M]- 363.11125 190.8
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