CID 73157065

[6-[[17-[2-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C55H92O23
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C
InChI
InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)28(20-56)73-48/h11,26-50,56-57,59-69H,10,12-23H2,1-9H3
InChIKey
YLMBQJRKOKVUCP-UHFFFAOYSA-N
Compound name
[6-[[17-[2-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

1120.6029 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.6102 319.2
[M+Na]+ 1143.5921 317.2
[M+NH4]+ 1138.6367 318.6
[M+K]+ 1159.5661 323.6
[M-H]- 1119.5956 313.3
[M+Na-2H]- 1141.5776 333.9
[M]+ 1120.6024 317.7
[M]- 1120.6034 317.7
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