PubChemLite - Officinalisin ii (C50H84O23)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O

InChI

InChI=1S/C50H84O23/c1-20(18-65-44-39(61)36(58)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-40(62)37(59)35(57)30(16-52)69-46)41(63)42(31(17-53)70-47)71-45-38(60)33(55)27(54)19-66-45/h20-47,51-64H,5-19H2,1-4H3

InChIKey

TUDCHFPLNJLAIG-UHFFFAOYSA-N

Compound name

2-[4-[6-hydroxy-16-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	1053.5476	315.9
[M+Na]+	1075.5295	315.9
[M-H]-	1051.5330	312.2
[M+NH4]+	1070.5741	316.3
[M+K]+	1091.5035	321.9
[M+H-H2O]+	1035.5376	315.7
[M+HCOO]-	1097.5385	316.4
[M+CH3COO]-	1111.5542	318.4
[M+Na-2H]-	1073.5150	338.0
[M]+	1052.5398	315.7
[M]-	1052.5408	315.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1053.5476

315.9

[M+Na]+

1075.5295

315.9

[M-H]-

1051.5330

312.2

[M+NH4]+

1070.5741

316.3

[M+K]+

1091.5035

321.9

[M+H-H2O]+

1035.5376

315.7

[M+HCOO]-

1097.5385

316.4

[M+CH3COO]-

1111.5542

318.4

[M+Na-2H]-

1073.5150

338.0

[M]+

1052.5398

315.7

[M]-

1052.5408

315.7

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

Officinalisin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe