PubChemLite - Chembl1740736 (C25H26O14)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26O14/c1-11(26)32-10-20-22(34-13(3)28)23(35-14(4)29)24(36-15(5)30)25(39-20)38-18-8-16-6-7-21(31)37-17(16)9-19(18)33-12(2)27/h6-9,20,22-25H,10H2,1-5H3/t20-,22-,23+,24-,25-/m1/s1

InChIKey

LMUWFINGZMHCTF-PRDVQWLOSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate

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]+	551.13954	212.4
[M+Na]+	573.12148	216.2
[M-H]-	549.12498	220.8
[M+NH4]+	568.16608	214.5
[M+K]+	589.09542	222.8
[M+H-H2O]+	533.12952	203.2
[M+HCOO]-	595.13046	224.9
[M+CH3COO]-	609.14611	252.2
[M+Na-2H]-	571.10693	209.8
[M]+	550.13171	226.4
[M]-	550.13281	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.13954

212.4

[M+Na]+

573.12148

216.2

[M-H]-

549.12498

220.8

[M+NH4]+

568.16608

214.5

[M+K]+

589.09542

222.8

[M+H-H2O]+

533.12952

203.2

[M+HCOO]-

595.13046

224.9

[M+CH3COO]-

609.14611

252.2

[M+Na-2H]-

571.10693

209.8

[M]+

550.13171

226.4

[M]-

550.13281

226.4

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

Chembl1740736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe