CID 181164

Officinalisin ii

Structural Information

Molecular Formula
C50H84O23
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

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1052.5403 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.5476 312.9
[M+Na]+ 1075.5295 310.9
[M+NH4]+ 1070.5741 312.0
[M+K]+ 1091.5035 318.3
[M-H]- 1051.5330 306.6
[M+Na-2H]- 1073.5150 327.4
[M]+ 1052.5398 311.1
[M]- 1052.5408 311.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe