PubChemLite - 75701-31-4 (C29H31N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC(=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C29H30N2O5/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35)/p+1

InChIKey

FAOJCBVUFJXHKQ-UHFFFAOYSA-O

Compound name

[9-(2,5-dicarboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

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]+	488.23058	224.3
[M+Na]+	510.21252	228.3
[M-H]-	486.21602	232.9
[M+NH4]+	505.25712	230.7
[M+K]+	526.18646	220.5
[M+H-H2O]+	470.22056	216.1
[M+HCOO]-	532.22150	240.2
[M+CH3COO]-	546.23715	243.6
[M+Na-2H]-	508.19797	225.8
[M]+	487.22275	228.2
[M]-	487.22385	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.23058

224.3

[M+Na]+

510.21252

228.3

[M-H]-

486.21602

232.9

[M+NH4]+

505.25712

230.7

[M+K]+

526.18646

220.5

[M+H-H2O]+

470.22056

216.1

[M+HCOO]-

532.22150

240.2

[M+CH3COO]-

546.23715

243.6

[M+Na-2H]-

508.19797

225.8

[M]+

487.22275

228.2

[M]-

487.22385

228.2

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

75701-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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