68842-66-0 (C24H28N2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC(=C(C=C1)C2=C(/C(=C/3\C=CC(=CC3=O)N(CC)CC)/C2=O)O)O

InChI

InChI=1S/C24H28N2O4/c1-5-25(6-2)15-9-11-17(19(27)13-15)21-23(29)22(24(21)30)18-12-10-16(14-20(18)28)26(7-3)8-4/h9-14,27,29H,5-8H2,1-4H3/b22-18-

InChIKey

ODWFNEITXILTAS-PYCFMQQDSA-N

Compound name

(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

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]+	409.212176	204.1
[M+Na]+	431.194118	208.0
[M-H]-	407.197624	213.3
[M+NH4]+	426.238723	207.8
[M+K]+	447.168058	208.1
[M+H-H2O]+	391.202160	188.3
[M+HCOO]-	453.203101	223.7
[M+CH3COO]-	467.218751	237.9
[M+Na-2H]-	429.179566	199.2
[M]+	408.20435142	215.3
[M]-	408.20544858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.212176

204.1

[M+Na]+

431.194118

208.0

[M-H]-

407.197624

213.3

[M+NH4]+

426.238723

207.8

[M+K]+

447.168058

208.1

[M+H-H2O]+

391.202160

188.3

[M+HCOO]-

453.203101

223.7

[M+CH3COO]-

467.218751

237.9

[M+Na-2H]-

429.179566

199.2

[M]+

408.20435142

215.3

[M]-

408.20544858

215.3

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

68842-66-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe