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 289.7
[M+Na]+ 985.53426 287.1
[M+NH4]+ 980.57886 288.4
[M+K]+ 1001.5082 294.3
[M-H]- 961.53776 282.5
[M+Na-2H]- 983.51971 304.1
[M]+ 962.54449 287.1
[M]- 962.54559 287.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.