CID 15625674

Quinoside a

Structural Information

Molecular Formula
C53H86O23
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)O)C
InChI
InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3
InChIKey
UCOFFSFKNNIOHI-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1090.556 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5633 329.2
[M+Na]+ 1113.5452 330.5
[M-H]- 1089.5487 324.5
[M+NH4]+ 1108.5898 328.9
[M+K]+ 1129.5192 322.7
[M+H-H2O]+ 1073.5533 326.1
[M+HCOO]- 1135.5542 328.9
[M+CH3COO]- 1149.5699 330.6
[M+Na-2H]- 1111.5307 354.8
[M]+ 1090.5555 329.9
[M]- 1090.5565 329.9
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

No patent data available for this compound.