CID 131751883

Quadranguloside

Structural Information

Molecular Formula
C54H90O23
SMILES
C/C(=C/CCC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)/COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7-
InChIKey
LDXZNQGPXSJOLI-VAPIAZESSA-N
Compound name
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1106.5873 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.5946 313.5
[M+Na]+ 1129.5765 316.5
[M-H]- 1105.5800 311.1
[M+NH4]+ 1124.6211 314.2
[M+K]+ 1145.5505 312.6
[M+H-H2O]+ 1089.5846 307.5
[M+HCOO]- 1151.5855 314.4
[M+CH3COO]- 1165.6012 316.4
[M+Na-2H]- 1127.5620 338.9
[M]+ 1106.5868 313.6
[M]- 1106.5878 313.6
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

patents stripe