CID 131751320

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

Structural Information

Molecular Formula
C52H86O19
SMILES
C/C=C/C(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+
InChIKey
BTRPYCUFCMLYGV-ZRDIBKRKSA-N
Compound name
[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1014.57635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.5836 303.2
[M+Na]+ 1037.5656 300.9
[M+NH4]+ 1032.6102 302.3
[M+K]+ 1053.5395 307.3
[M-H]- 1013.5691 296.5
[M+Na-2H]- 1035.5510 319.3
[M]+ 1014.5758 301.1
[M]- 1014.5769 301.1
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