CID 85238297

Schembl29915682

Structural Information

Molecular Formula
C48H82O19
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-37(60)34(57)32(55)26(19-50)64-43)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-41-38(61)35(58)39(27(20-51)65-41)66-42-36(59)33(56)31(54)25(18-49)63-42/h10,22-43,49-61H,9,11-20H2,1-8H3
InChIKey
XYDGLABNHGXTRN-UHFFFAOYSA-N
Compound name
2-[6-[[3,12-dihydroxy-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-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

962.54504 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.55232 298.7
[M+Na]+ 985.53426 300.8
[M-H]- 961.53776 295.2
[M+NH4]+ 980.57886 299.1
[M+K]+ 1001.5082 297.1
[M+H-H2O]+ 945.54230 292.9
[M+HCOO]- 1007.5432 299.7
[M+CH3COO]- 1021.5589 302.3
[M+Na-2H]- 983.51971 323.1
[M]+ 962.54449 298.9
[M]- 962.54559 298.9
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.