CID 118753429

Chembl3542278

Structural Information

Molecular Formula
C36H62O9
SMILES
C/C(=C/CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)/CO
InChI
InChI=1S/C36H62O9/c1-20(18-37)9-8-13-36(7,43)21-10-15-35(6)27(21)22(39)17-25-33(4)14-12-26(32(2,3)24(33)11-16-34(25,35)5)45-31-30(42)29(41)28(40)23(19-38)44-31/h9,21-31,37-43H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChIKey
UTTXMCFEQIEWFA-HDCVESNUSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.4394 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.44668 253.7
[M+Na]+ 661.42862 252.7
[M-H]- 637.43212 249.9
[M+NH4]+ 656.47322 261.7
[M+K]+ 677.40256 250.6
[M+H-H2O]+ 621.43666 251.6
[M+HCOO]- 683.43760 240.8
[M+CH3COO]- 697.45325 262.1
[M+Na-2H]- 659.41407 264.4
[M]+ 638.43885 248.4
[M]- 638.43995 248.4
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

No patent data available for this compound.