CID 16741547

3-(1-benzyl-5-methoxy-indole-3-carbonyl)-4-hydroxy-2h-furan-5-one

Structural Information

Molecular Formula
C21H17NO5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/3\COC(=O)C3=O)/O)CC4=CC=CC=C4
InChI
InChI=1S/C21H17NO5/c1-26-14-7-8-18-15(9-14)16(19(23)17-12-27-21(25)20(17)24)11-22(18)10-13-5-3-2-4-6-13/h2-9,11,23H,10,12H2,1H3/b19-17-
InChIKey
BSCLVXXAIWEWPI-ZPHPHTNESA-N
Compound name
(4Z)-4-[(1-benzyl-5-methoxyindol-3-yl)-hydroxymethylidene]oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.1107 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11798 183.1
[M+Na]+ 386.09992 192.0
[M-H]- 362.10342 193.2
[M+NH4]+ 381.14452 196.7
[M+K]+ 402.07386 188.1
[M+H-H2O]+ 346.10796 175.9
[M+HCOO]- 408.10890 203.0
[M+CH3COO]- 422.12455 194.5
[M+Na-2H]- 384.08537 182.0
[M]+ 363.11015 186.6
[M]- 363.11125 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.