CID 42622727

(2s,3s,4r,5r,6r)-6-[[(7s,10s,12r,13r,17r)-7,12-dihydroxy-17-[(2r)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C33H56O10
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1([C@@H](CC3C2C(CC4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C
InChI
InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1
InChIKey
FHOADKVSESICIH-YQDZQFSMSA-N
Compound name
(2S,3S,4R,5R,6R)-6-[[(10S,12R,13R,17R)-7,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

612.3873 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.39458 237.4
[M+Na]+ 635.37652 236.8
[M+NH4]+ 630.42112 241.2
[M+K]+ 651.35046 236.0
[M-H]- 611.38002 235.0
[M+Na-2H]- 633.36197 230.0
[M]+ 612.38675 236.0
[M]- 612.38785 236.0
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.