CID 474303

Semicochliodinol b

Structural Information

Molecular Formula
C27H22N2O4
SMILES
CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C
InChI
InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-17-19(13-29-21(17)11-15)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3
InChIKey
JWHQWQQROAZMII-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-(1H-indol-3-yl)-6-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

169
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 207.3
[M+Na]+ 461.14718 217.4
[M-H]- 437.15068 213.7
[M+NH4]+ 456.19178 217.3
[M+K]+ 477.12112 208.2
[M+H-H2O]+ 421.15522 199.5
[M+HCOO]- 483.15616 222.2
[M+CH3COO]- 497.17181 215.7
[M+Na-2H]- 459.13263 203.6
[M]+ 438.15741 208.8
[M]- 438.15851 208.8
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

No patent data available for this compound.