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]+ 639.446676 253.7
[M+Na]+ 661.428618 252.7
[M-H]- 637.432124 249.9
[M+NH4]+ 656.473223 261.7
[M+K]+ 677.402558 250.6
[M+H-H2O]+ 621.436660 251.6
[M+HCOO]- 683.437601 240.8
[M+CH3COO]- 697.453251 262.1
[M+Na-2H]- 659.414066 264.4
[M]+ 638.43885142 248.4
[M]- 638.43994858 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.