PubChemLite - 6265-51-6 (C27H21NO8)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(C2=C(C3=C(C=C(C=C3)O)OC2=O)O)C4=C(C5=C(C=C(C=C5)O)OC4=O)O

InChI

InChI=1S/C27H21NO8/c1-28(2)14-5-3-13(4-6-14)21(22-24(31)17-9-7-15(29)11-19(17)35-26(22)33)23-25(32)18-10-8-16(30)12-20(18)36-27(23)34/h3-12,21,29-32H,1-2H3

InChIKey

WCIMSRXMXDJFGX-UHFFFAOYSA-N

Compound name

3-[(4,7-dihydroxy-2-oxochromen-3-yl)-[4-(dimethylamino)phenyl]methyl]-4,7-dihydroxychromen-2-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]+	488.13398	217.4
[M+Na]+	510.11592	226.6
[M-H]-	486.11942	228.2
[M+NH4]+	505.16052	221.3
[M+K]+	526.08986	226.2
[M+H-H2O]+	470.12396	206.0
[M+HCOO]-	532.12490	232.4
[M+CH3COO]-	546.14055	225.9
[M+Na-2H]-	508.10137	219.8
[M]+	487.12615	224.4
[M]-	487.12725	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13398

217.4

[M+Na]+

510.11592

226.6

[M-H]-

486.11942

228.2

[M+NH4]+

505.16052

221.3

[M+K]+

526.08986

226.2

[M+H-H2O]+

470.12396

206.0

[M+HCOO]-

532.12490

232.4

[M+CH3COO]-

546.14055

225.9

[M+Na-2H]-

508.10137

219.8

[M]+

487.12615

224.4

[M]-

487.12725

224.4

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

6265-51-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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