Maritimein (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1

InChIKey

SYRURBPRFQUYQS-RHEJLWEFSA-N

Compound name

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-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]+	449.107836	199.2
[M+Na]+	471.089778	204.9
[M-H]-	447.093284	203.3
[M+NH4]+	466.134383	203.6
[M+K]+	487.063718	203.9
[M+H-H2O]+	431.097820	192.5
[M+HCOO]-	493.098761	206.3
[M+CH3COO]-	507.114411	222.1
[M+Na-2H]-	469.075226	196.1
[M]+	448.10001142	199.8
[M]-	448.10110858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.107836

199.2

[M+Na]+

471.089778

204.9

[M-H]-

447.093284

203.3

[M+NH4]+

466.134383

203.6

[M+K]+

487.063718

203.9

[M+H-H2O]+

431.097820

192.5

[M+HCOO]-

493.098761

206.3

[M+CH3COO]-

507.114411

222.1

[M+Na-2H]-

469.075226

196.1

[M]+

448.10001142

199.8

[M]-

448.10110858

199.8

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

Maritimein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe