Ichangin 4-glucoside (C32H42O14)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C14C(O4)C(=O)OC2C5=COC=C5)(C(=O)CC(C36COC(=O)CC6OC7C(C(C(C(O7)CO)O)O)O)C(C)(C)O)C

InChI

InChI=1S/C32H42O14/c1-28(2,40)17-9-18(34)30(4)16(5-7-29(3)24(14-6-8-41-12-14)45-26(39)25-32(29,30)46-25)31(17)13-42-20(35)10-19(31)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38,40H,5,7,9-11,13H2,1-4H3

InChIKey

MUZOGCSYWJPGRB-UHFFFAOYSA-N

Compound name

11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,10-dimethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

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]+	651.264726	230.4
[M+Na]+	673.246668	233.3
[M-H]-	649.250174	226.9
[M+NH4]+	668.291273	231.4
[M+K]+	689.220608	230.7
[M+H-H2O]+	633.254710	224.3
[M+HCOO]-	695.255651	233.6
[M+CH3COO]-	709.271301	237.6
[M+Na-2H]-	671.232116	251.8
[M]+	650.25690142	232.6
[M]-	650.25799858	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.264726

230.4

[M+Na]+

673.246668

233.3

[M-H]-

649.250174

226.9

[M+NH4]+

668.291273

231.4

[M+K]+

689.220608

230.7

[M+H-H2O]+

633.254710

224.3

[M+HCOO]-

695.255651

233.6

[M+CH3COO]-

709.271301

237.6

[M+Na-2H]-

671.232116

251.8

[M]+

650.25690142

232.6

[M]-

650.25799858

232.6

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

Ichangin 4-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe