CID 3052077

Refchem:1093302

Structural Information

Molecular Formula
C48H82O19
SMILES
CC1C[C@@H](C2[C@]1(C3C[C@H](C4[C@@](C3C[C@@H]2O)(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26+,27+,28+,29+,30?,31?,32+,33+,34+,35-,36-,37-,38+,39+,40+,41?,42-,43-,44+,46+,47-,48+/m0/s1
InChIKey
KVHFYBWKXJPMMM-MGBLTDNXSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-4,4,10,14,15-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

962.54504 Da
Monoisotopic Mass

0.9
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 295.0
[M+NH4]+ 980.57886 299.2
[M+K]+ 1001.5082 298.2
[M+H-H2O]+ 945.54230 293.4
[M+HCOO]- 1007.5432 299.8
[M+CH3COO]- 1021.5589 302.3
[M+Na-2H]- 983.51971 323.6
[M]+ 962.54449 299.5
[M]- 962.54559 299.5
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.