CID 131751089

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

Structural Information

Molecular Formula
C48H82O19
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(C/C=C/C(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C48H82O19/c1-21-30(53)33(56)36(59)40(62-21)66-38-35(58)32(55)26(20-50)65-42(38)63-24-18-47(8)27(45(6)15-12-28(52)44(4,5)39(24)45)17-23(51)29-22(11-16-46(29,47)7)48(9,14-10-13-43(2,3)61)67-41-37(60)34(57)31(54)25(19-49)64-41/h10,13,21-42,49-61H,11-12,14-20H2,1-9H3/b13-10+
InChIKey
RSOHUXCZIQMEMQ-JLHYYAGUSA-N
Compound name
2-[2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

962.54504 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.55232 298.0
[M+Na]+ 985.53426 300.9
[M-H]- 961.53776 294.5
[M+NH4]+ 980.57886 298.5
[M+K]+ 1001.5082 296.3
[M+H-H2O]+ 945.54230 292.3
[M+HCOO]- 1007.5432 299.2
[M+CH3COO]- 1021.5589 301.7
[M+Na-2H]- 983.51971 321.7
[M]+ 962.54449 296.9
[M]- 962.54559 296.9
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.