CID 73157309

Congmunoside xiv

Structural Information

Molecular Formula
C57H92O23
SMILES
CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
InChI
InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3
InChIKey
ITUZCAGKIFGPEA-UHFFFAOYSA-N
Compound name
butyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1144.6029 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.6102 340.5
[M+Na]+ 1167.5921 341.3
[M-H]- 1143.5956 336.9
[M+NH4]+ 1162.6367 340.2
[M+K]+ 1183.5661 331.9
[M+H-H2O]+ 1127.6002 336.5
[M+HCOO]- 1189.6011 340.0
[M+CH3COO]- 1203.6168 341.5
[M+Na-2H]- 1165.5776 366.5
[M]+ 1144.6024 342.9
[M]- 1144.6034 342.9
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.