Tuberoside b (allium tuberosum) (C51H84O22)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CC5CCC6C(C5(CC4O)C)CCC7(C6CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)O)O

InChI

InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3

InChIKey

ZGGKEHAJPIMSQR-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-2-(hydroxymethyl)-6-[[15-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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]+	1049.552676	315.1
[M+Na]+	1071.534618	316.1
[M-H]-	1047.538124	312.0
[M+NH4]+	1066.579223	316.2
[M+K]+	1087.508558	321.8
[M+H-H2O]+	1031.542660	315.7
[M+HCOO]-	1093.543601	316.2
[M+CH3COO]-	1107.559251	318.2
[M+Na-2H]-	1069.520066	338.3
[M]+	1048.54485142	318.3
[M]-	1048.54594858	318.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.552676

315.1

[M+Na]+

1071.534618

316.1

[M-H]-

1047.538124

312.0

[M+NH4]+

1066.579223

316.2

[M+K]+

1087.508558

321.8

[M+H-H2O]+

1031.542660

315.7

[M+HCOO]-

1093.543601

316.2

[M+CH3COO]-

1107.559251

318.2

[M+Na-2H]-

1069.520066

338.3

[M]+

1048.54485142

318.3

[M]-

1048.54594858

318.3

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

Tuberoside b (allium tuberosum)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe