Compound np-000595 (C25H32O10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)O)CO)OC)O)O)O

InChI

InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16?,20-,21+,22+,23?,25-/m1/s1

InChIKey

PHHIEOZUONPPQY-AIVHQYJCSA-N

Compound name

(2R,3S,4S,5S,6R)-2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol

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]+	493.206826	215.9
[M+Na]+	515.188768	220.0
[M-H]-	491.192274	220.5
[M+NH4]+	510.233373	219.4
[M+K]+	531.162708	219.3
[M+H-H2O]+	475.196810	208.5
[M+HCOO]-	537.197751	222.7
[M+CH3COO]-	551.213401	233.8
[M+Na-2H]-	513.174216	210.9
[M]+	492.19900142	219.4
[M]-	492.20009858	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.206826

215.9

[M+Na]+

515.188768

220.0

[M-H]-

491.192274

220.5

[M+NH4]+

510.233373

219.4

[M+K]+

531.162708

219.3

[M+H-H2O]+

475.196810

208.5

[M+HCOO]-

537.197751

222.7

[M+CH3COO]-

551.213401

233.8

[M+Na-2H]-

513.174216

210.9

[M]+

492.19900142

219.4

[M]-

492.20009858

219.4

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

Compound np-000595

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe