PubChemLite - Cochliodinol (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C

InChI

InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,9-16,33-35,38H,7-8H2,1-4H3

InChIKey

ZXRULNXZJSCTQQ-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	507.22783	229.8
[M+Na]+	529.20977	243.7
[M+NH4]+	524.25437	233.9
[M+K]+	545.18371	239.8
[M-H]-	505.21327	232.9
[M+Na-2H]-	527.19522	232.3
[M]+	506.22000	232.5
[M]-	506.22110	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.22783

229.8

[M+Na]+

529.20977

243.7

[M+NH4]+

524.25437

233.9

[M+K]+

545.18371

239.8

[M-H]-

505.21327

232.9

[M+Na-2H]-

527.19522

232.3

[M]+

506.22000

232.5

[M]-

506.22110

232.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cochliodinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe