PubChemLite - Einecs 228-795-1 (C29H30N2O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=C(C(=O)C=C3C(=O)O)C(=O)O)C4=C(O2)C=C(C=C4)N(CC)CC

InChI

InChI=1S/C29H30N2O6/c1-5-30(6-2)17-9-11-19-25(13-17)37-26-14-18(31(7-3)8-4)10-12-20(26)27(19)21-15-23(29(35)36)24(32)16-22(21)28(33)34/h9-16H,5-8H2,1-4H3,(H,33,34)(H,35,36)

InChIKey

OLPOKLCDFWBRIR-UHFFFAOYSA-N

Compound name

3-[3,6-bis(diethylamino)xanthen-9-ylidene]-6-oxocyclohexa-1,4-diene-1,4-dicarboxylic acid

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]+	503.21768	222.7
[M+Na]+	525.19962	226.3
[M-H]-	501.20312	230.6
[M+NH4]+	520.24422	228.7
[M+K]+	541.17356	224.8
[M+H-H2O]+	485.20766	212.3
[M+HCOO]-	547.20860	236.5
[M+CH3COO]-	561.22425	255.4
[M+Na-2H]-	523.18507	219.9
[M]+	502.20985	226.4
[M]-	502.21095	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.21768

222.7

[M+Na]+

525.19962

226.3

[M-H]-

501.20312

230.6

[M+NH4]+

520.24422

228.7

[M+K]+

541.17356

224.8

[M+H-H2O]+

485.20766

212.3

[M+HCOO]-

547.20860

236.5

[M+CH3COO]-

561.22425

255.4

[M+Na-2H]-

523.18507

219.9

[M]+

502.20985

226.4

[M]-

502.21095

226.4

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

Einecs 228-795-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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