CID 131751778

Tuberoside b (allium tuberosum)

Structural Information

Molecular Formula
C51H84O22
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1048.5454 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5527 315.1
[M+Na]+ 1071.5346 316.1
[M-H]- 1047.5381 312.0
[M+NH4]+ 1066.5792 316.2
[M+K]+ 1087.5086 321.8
[M+H-H2O]+ 1031.5427 315.7
[M+HCOO]- 1093.5436 316.2
[M+CH3COO]- 1107.5593 318.2
[M+Na-2H]- 1069.5201 338.3
[M]+ 1048.5449 318.3
[M]- 1048.5459 318.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.