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

34
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

literature stripe

Patent stripe

patents stripe