PubChemLite - 1,3-benzenediol, 4-[3-(diethylamino)-4-[[3-(diethylamino)-5-(2-hydroxy-4-methoxyphenyl)-4-isoxazolyl]methyl]-5-isoxazolyl]- (C28H34N4O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=NOC(=C1CC2=C(ON=C2N(CC)CC)C3=C(C=C(C=C3)OC)O)C4=C(C=C(C=C4)O)O

InChI

InChI=1S/C28H34N4O6/c1-6-31(7-2)27-21(25(37-29-27)19-12-10-17(33)14-23(19)34)16-22-26(38-30-28(22)32(8-3)9-4)20-13-11-18(36-5)15-24(20)35/h10-15,33-35H,6-9,16H2,1-5H3

InChIKey

IMSGZCMFHUGBMQ-UHFFFAOYSA-N

Compound name

4-[3-(diethylamino)-4-[[3-(diethylamino)-5-(2-hydroxy-4-methoxyphenyl)-1,2-oxazol-4-yl]methyl]-1,2-oxazol-5-yl]benzene-1,3-diol

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]+	523.25514	229.8
[M+Na]+	545.23708	236.0
[M-H]-	521.24058	242.4
[M+NH4]+	540.28168	232.8
[M+K]+	561.21102	235.2
[M+H-H2O]+	505.24512	219.6
[M+HCOO]-	567.24606	249.6
[M+CH3COO]-	581.26171	252.8
[M+Na-2H]-	543.22253	225.2
[M]+	522.24731	240.8
[M]-	522.24841	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.25514

229.8

[M+Na]+

545.23708

236.0

[M-H]-

521.24058

242.4

[M+NH4]+

540.28168

232.8

[M+K]+

561.21102

235.2

[M+H-H2O]+

505.24512

219.6

[M+HCOO]-

567.24606

249.6

[M+CH3COO]-

581.26171

252.8

[M+Na-2H]-

543.22253

225.2

[M]+

522.24731

240.8

[M]-

522.24841

240.8

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

1,3-benzenediol, 4-[3-(diethylamino)-4-[[3-(diethylamino)-5-(2-hydroxy-4-methoxyphenyl)-4-isoxazolyl]methyl]-5-isoxazolyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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