CID 118753436

8la9mv82wz

Structural Information

Molecular Formula
C36H62O10
SMILES
C[C@]1(CC[C@H](O1)C(C)(CO)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C
InChI
InChI=1S/C36H62O10/c1-31(2)22-9-14-33(4)23(32(22,3)12-10-24(31)45-30-29(42)28(41)27(40)21(17-37)44-30)16-20(39)26-19(8-13-34(26,33)5)36(7)15-11-25(46-36)35(6,43)18-38/h19-30,37-43H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+,28-,29+,30-,32-,33+,34+,35?,36-/m0/s1
InChIKey
KFHAXWKYIZJFQE-KBCCGFBUSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5S)-5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-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

654.4343 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.44158 252.5
[M+Na]+ 677.42352 256.5
[M-H]- 653.42702 249.5
[M+NH4]+ 672.46812 253.4
[M+K]+ 693.39746 254.3
[M+H-H2O]+ 637.43156 241.7
[M+HCOO]- 699.43250 255.0
[M+CH3COO]- 713.44815 263.3
[M+Na-2H]- 675.40897 268.5
[M]+ 654.43375 252.5
[M]- 654.43485 252.5
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

No patent data available for this compound.