CID 452719

Quinone c1-1

Structural Information

Molecular Formula
C27H22N2O4
SMILES
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O
InChI
InChI=1S/C27H22N2O4/c1-4-27(2,3)26-19(15-10-6-8-12-18(15)29-26)21-24(32)22(30)20(23(31)25(21)33)16-13-28-17-11-7-5-9-14(16)17/h4-13,28-30,33H,1H2,2-3H3
InChIKey
BKRWGHXVQLNRMR-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-(1H-indol-3-yl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2
Patents

438.15796 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16524 208.9
[M+Na]+ 461.14718 219.5
[M-H]- 437.15068 215.5
[M+NH4]+ 456.19178 219.0
[M+K]+ 477.12112 210.5
[M+H-H2O]+ 421.15522 201.6
[M+HCOO]- 483.15616 223.0
[M+CH3COO]- 497.17181 217.5
[M+Na-2H]- 459.13263 207.5
[M]+ 438.15741 210.6
[M]- 438.15851 210.6
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

No patent data available for this compound.