CID 176454204

Chebi:234138

Structural Information

Molecular Formula
C35H54O14
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-21(33)12-23(37)34(3)19(7-9-35(20,34)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17+,18+,19-,20-,21+,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+/m1/s1
InChIKey
RPWWSUCXUIIURE-YCBNSFTBSA-N
Compound name
3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3514 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.35868 258.4
[M+Na]+ 721.34062 259.9
[M-H]- 697.34412 253.7
[M+NH4]+ 716.38522 258.7
[M+K]+ 737.31456 263.6
[M+H-H2O]+ 681.34866 250.6
[M+HCOO]- 743.34960 260.1
[M+CH3COO]- 757.36525 263.7
[M+Na-2H]- 719.32607 275.2
[M]+ 698.35085 258.1
[M]- 698.35195 258.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.