PubChemLite - (C33H40O12)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@]4(C[C@@H]([C@]5(CC(=O)OC5)O[C@]4([C@H]([C@@H]3OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)C)C

InChI

InChI=1S/C33H40O12/c1-18(34)41-22-12-13-33(17-40-33)30(5)25(22)29(4)14-23(44-28(38)21-10-8-7-9-11-21)32(15-24(37)39-16-32)45-31(29,6)27(43-20(3)36)26(30)42-19(2)35/h7-11,22-23,25-27H,12-17H2,1-6H3/t22-,23+,25-,26+,27+,29-,30+,31+,32-,33+/m1/s1

InChIKey

BFMCZPMUCBFXQX-DXZMEEQKSA-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]+	629.25923	231.9
[M+Na]+	651.24117	236.6
[M-H]-	627.24467	243.0
[M+NH4]+	646.28577	237.8
[M+K]+	667.21511	244.1
[M+H-H2O]+	611.24921	228.8
[M+HCOO]-	673.25015	231.0
[M+CH3COO]-	687.26580	262.3
[M+Na-2H]-	649.22662	232.9
[M]+	628.25140	242.1
[M]-	628.25250	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.25923

231.9

[M+Na]+

651.24117

236.6

[M-H]-

627.24467

243.0

[M+NH4]+

646.28577

237.8

[M+K]+

667.21511

244.1

[M+H-H2O]+

611.24921

228.8

[M+HCOO]-

673.25015

231.0

[M+CH3COO]-

687.26580

262.3

[M+Na-2H]-

649.22662

232.9

[M]+

628.25140

242.1

[M]-

628.25250

242.1

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