PubChemLite - (C31H38O10)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@H]([C@]2([C@](C[C@@H]([C@]3(O2)CC(=O)OC3)OC(=O)C4=CC=CC=C4)([C@@H]5[C@@]1([C@]6(CCC5)CO6)C)C)C)OC(=O)C

InChI

InChI=1S/C31H38O10/c1-18(32)38-24-25(39-19(2)33)29(5)27(3,21-12-9-13-31(17-37-31)28(21,24)4)14-22(30(41-29)15-23(34)36-16-30)40-26(35)20-10-7-6-8-11-20/h6-8,10-11,21-22,24-25H,9,12-17H2,1-5H3/t21-,22+,24+,25+,27-,28+,29+,30+,31+/m1/s1

InChIKey

WHQSDHXOPNXKOL-AOJOMUBBSA-N

Compound name

None

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]+	571.25378	224.2
[M+Na]+	593.23572	229.7
[M-H]-	569.23922	235.7
[M+NH4]+	588.28032	232.4
[M+K]+	609.20966	235.7
[M+H-H2O]+	553.24376	219.6
[M+HCOO]-	615.24470	224.7
[M+CH3COO]-	629.26035	251.6
[M+Na-2H]-	591.22117	225.5
[M]+	570.24595	231.5
[M]-	570.24705	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.25378

224.2

[M+Na]+

593.23572

229.7

[M-H]-

569.23922

235.7

[M+NH4]+

588.28032

232.4

[M+K]+

609.20966

235.7

[M+H-H2O]+

553.24376

219.6

[M+HCOO]-

615.24470

224.7

[M+CH3COO]-

629.26035

251.6

[M+Na-2H]-

591.22117

225.5

[M]+

570.24595

231.5

[M]-

570.24705

231.5

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe