PubChemLite - Chembl1275885 (C31H32N2O10)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC=CC=C5)O)C)O

InChI

InChI=1S/C31H32N2O10/c1-15-11-13-19(32-15)28(37)42-25-23(35)30(43-31(3,4)26(25)39-5)40-20-14-12-18-22(34)21(29(38)41-24(18)16(20)2)33-27(36)17-9-7-6-8-10-17/h6-14,23,25-26,30,32,34-35H,1-5H3,(H,33,36)/t23-,25+,26-,30-/m1/s1

InChIKey

XVPLXOXPSDLWJA-CPPKFOPJSA-N

Compound name

[(3R,4S,5R,6R)-6-(3-benzamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

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]+	593.21298	239.8
[M+Na]+	615.19492	245.5
[M-H]-	591.19842	250.9
[M+NH4]+	610.23952	240.5
[M+K]+	631.16886	246.3
[M+H-H2O]+	575.20296	229.4
[M+HCOO]-	637.20390	251.0
[M+CH3COO]-	651.21955	259.4
[M+Na-2H]-	613.18037	236.4
[M]+	592.20515	247.0
[M]-	592.20625	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.21298

239.8

[M+Na]+

615.19492

245.5

[M-H]-

591.19842

250.9

[M+NH4]+

610.23952

240.5

[M+K]+

631.16886

246.3

[M+H-H2O]+

575.20296

229.4

[M+HCOO]-

637.20390

251.0

[M+CH3COO]-

651.21955

259.4

[M+Na-2H]-

613.18037

236.4

[M]+

592.20515

247.0

[M]-

592.20625

247.0

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

Chembl1275885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe