CID 131752642

Congmunoside xii

Structural Information

Molecular Formula
C65H106O32
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
InChI
InChI=1S/C65H106O32/c1-60(2)14-16-65(59(85)97-57-50(84)45(79)40(74)32(93-57)24-88-54-47(81)42(76)37(71)29(20-67)90-54)17-15-63(6)25(26(65)18-60)8-9-34-62(5)12-11-35(61(3,4)33(62)10-13-64(34,63)7)94-58-52(51(27(69)22-86-58)95-55-48(82)43(77)38(72)30(21-68)91-55)96-56-49(83)44(78)39(73)31(92-56)23-87-53-46(80)41(75)36(70)28(19-66)89-53/h8,26-58,66-84H,9-24H2,1-7H3
InChIKey
XYUAQIXBEQTBRE-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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

0
Patents

1398.6667 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.6740 368.2
[M+Na]+ 1421.6559 371.9
[M-H]- 1397.6594 367.1
[M+NH4]+ 1416.7005 369.4
[M+K]+ 1437.6299 363.5
[M+H-H2O]+ 1381.6640 371.4
[M+HCOO]- 1443.6649 368.3
[M+CH3COO]- 1457.6806 368.7
[M+Na-2H]- 1419.6414 396.7
[M]+ 1398.6662 368.6
[M]- 1398.6672 368.6
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

No patent data available for this compound.