Fluorescein glucuronide (C26H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26?/m0/s1

InChIKey

RSSKCAKCONQQRX-XADSOVDISA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic 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]+	509.107836	210.8
[M+Na]+	531.089778	217.2
[M-H]-	507.093284	218.4
[M+NH4]+	526.134383	216.2
[M+K]+	547.063718	218.5
[M+H-H2O]+	491.097820	203.0
[M+HCOO]-	553.098761	214.6
[M+CH3COO]-	567.114411	217.4
[M+Na-2H]-	529.075226	212.3
[M]+	508.10001142	213.6
[M]-	508.10110858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.107836

210.8

[M+Na]+

531.089778

217.2

[M-H]-

507.093284

218.4

[M+NH4]+

526.134383

216.2

[M+K]+

547.063718

218.5

[M+H-H2O]+

491.097820

203.0

[M+HCOO]-

553.098761

214.6

[M+CH3COO]-

567.114411

217.4

[M+Na-2H]-

529.075226

212.3

[M]+

508.10001142

213.6

[M]-

508.10110858

213.6

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

Fluorescein glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe