Schembl3031617 (C28H30N2O12)

Structural Information

Molecular Formula

SMILES

COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC4=NC(=CC(=N4)CO)CO

InChI

InChI=1S/C28H30N2O12/c1-39-28(15-8-4-2-5-9-15,16-10-6-3-7-11-16)23(41-27-29-17(13-31)12-18(14-32)30-27)25(38)42-26-21(35)19(33)20(34)22(40-26)24(36)37/h2-12,19-23,26,31-35H,13-14H2,1H3,(H,36,37)/t19-,20-,21+,22-,23+,26-/m0/s1

InChIKey

ZLQZORAKRCFAGY-MVTLKLODSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(2S)-2-[4,6-bis(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoyl]oxy-3,4,5-trihydroxyoxane-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]+	587.187176	227.1
[M+Na]+	609.169118	225.7
[M-H]-	585.172624	229.4
[M+NH4]+	604.213723	220.0
[M+K]+	625.143058	227.4
[M+H-H2O]+	569.177160	215.1
[M+HCOO]-	631.178101	229.6
[M+CH3COO]-	645.193751	246.9
[M+Na-2H]-	607.154566	224.9
[M]+	586.17935142	227.7
[M]-	586.18044858	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.187176

227.1

[M+Na]+

609.169118

225.7

[M-H]-

585.172624

229.4

[M+NH4]+

604.213723

220.0

[M+K]+

625.143058

227.4

[M+H-H2O]+

569.177160

215.1

[M+HCOO]-

631.178101

229.6

[M+CH3COO]-

645.193751

246.9

[M+Na-2H]-

607.154566

224.9

[M]+

586.17935142

227.7

[M]-

586.18044858

227.7

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

Schembl3031617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe