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]+ 653.42592 251.6
[M+Na]+ 675.40786 255.4
[M-H]- 651.41136 249.7
[M+NH4]+ 670.45246 252.8
[M+K]+ 691.38180 252.4
[M+H-H2O]+ 635.41590 240.6
[M+HCOO]- 697.41684 254.4
[M+CH3COO]- 711.43249 265.4
[M+Na-2H]- 673.39331 268.3
[M]+ 652.41809 253.9
[M]- 652.41919 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.