CID 3072500

Alloside b

Structural Information

Molecular Formula
C39H66O14
SMILES
C[C@@H]([C@H]1[C@@H](CC2[C@@]1(CCC3C2CC=C4[C@@]3(C(CC(C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(CCC(C)C)O
InChI
InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20?,21?,22?,23?,24?,25-,26-,27-,28?,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39+/m1/s1
InChIKey
JPJDIOVDAAVUNF-VQEDGKDMSA-N
Compound name
(2S,3R,4S,5R,6R)-2-[[(10R,13S,16R,17R)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

758.44525 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.45253 267.3
[M+Na]+ 781.43447 266.7
[M+NH4]+ 776.47907 266.7
[M+K]+ 797.40841 271.6
[M-H]- 757.43797 260.3
[M+Na-2H]- 779.41992 281.6
[M]+ 758.44470 265.2
[M]- 758.44580 265.2
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