CID 131752641

Congmunoside xiii

Structural Information

Molecular Formula
C71H116O37
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)COC3C(C(C(C(O3)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/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(88)44(83)38(77)29(19-72)98-58)55(28(76)23-95-64)105-63-54(93)56(43(82)32(22-75)101-63)106-60-51(90)46(85)40(79)31(21-74)100-60/h8,27-64,72-93H,9-25H2,1-7H3
InChIKey
BIHRHVZSOZTEPC-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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

1560.7196 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1561.726876 382.6
[M+Na]+ 1583.708818 388.6
[M-H]- 1559.712324 384.1
[M+NH4]+ 1578.753423 384.9
[M+K]+ 1599.682758 378.9
[M+H-H2O]+ 1543.716860 388.2
[M+HCOO]- 1605.717801 383.4
[M+CH3COO]- 1619.733451 383.2
[M+Na-2H]- 1581.694266 411.8
[M]+ 1560.71905142 382.6
[M]- 1560.72014858 382.6
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.