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]+ 655.441576 252.5
[M+Na]+ 677.423518 256.5
[M-H]- 653.427024 249.5
[M+NH4]+ 672.468123 253.4
[M+K]+ 693.397458 254.3
[M+H-H2O]+ 637.431560 241.7
[M+HCOO]- 699.432501 255.0
[M+CH3COO]- 713.448151 263.3
[M+Na-2H]- 675.408966 268.5
[M]+ 654.43375142 252.5
[M]- 654.43484858 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.