CID 165368635

Chebi:193036

Structural Information

Molecular Formula
C34H50O12
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C34H50O12/c1-16-12-22(45-29(41)19(16)15-44-30-28(40)27(39)26(38)23(14-35)46-30)17(2)33(42)11-8-20-18-13-25(37)34(43)9-5-6-24(36)32(34,4)21(18)7-10-31(20,33)3/h5-6,17-18,20-23,25-28,30,35,37-40,42-43H,7-15H2,1-4H3/t17-,18+,20+,21+,22-,23-,25-,26-,27+,28-,30-,31+,32+,33+,34+/m1/s1
InChIKey
GEXURBSESGZMHD-WBFXMXERSA-N
Compound name
(2R)-4-methyl-2-[(1R)-1-[(5R,6R,8S,9S,10R,13S,14S,17S)-5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.3302 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.33748 245.6
[M+Na]+ 673.31942 248.6
[M-H]- 649.32292 241.7
[M+NH4]+ 668.36402 246.3
[M+K]+ 689.29336 244.2
[M+H-H2O]+ 633.32746 235.4
[M+HCOO]- 695.32840 248.1
[M+CH3COO]- 709.34405 251.9
[M+Na-2H]- 671.30487 265.5
[M]+ 650.32965 249.7
[M]- 650.33075 249.7
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.