CID 118753223

6t3rcb5axs

Structural Information

Molecular Formula
C36H60O10
SMILES
C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)O)C
InChI
InChI=1S/C36H60O10/c1-31(2)20-10-15-34(6)21(33(20,5)13-11-22(31)38)17-19(37)24-18(9-14-35(24,34)7)36(8)16-12-23(45-36)32(3,4)46-30-27(41)25(39)26(40)28(44-30)29(42)43/h18-28,30,37-41H,9-17H2,1-8H3,(H,42,43)/t18-,19+,20-,21+,22-,23-,24-,25-,26-,27+,28-,30-,33-,34+,35+,36-/m0/s1
InChIKey
IXJGZEZCKFQBLU-JFZKSKDQSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[(2S,5S)-5-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.41864 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.425916 251.6
[M+Na]+ 675.407858 255.4
[M-H]- 651.411364 249.7
[M+NH4]+ 670.452463 252.8
[M+K]+ 691.381798 252.4
[M+H-H2O]+ 635.415900 240.6
[M+HCOO]- 697.416841 254.4
[M+CH3COO]- 711.432491 265.4
[M+Na-2H]- 673.393306 268.3
[M]+ 652.41809142 253.9
[M]- 652.41918858 253.9
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.