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
3
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 245.0
[M+Na]+ 635.37652 241.7
[M-H]- 611.38002 241.2
[M+NH4]+ 630.42112 249.5
[M+K]+ 651.35046 241.3
[M+H-H2O]+ 595.38456 242.4
[M+HCOO]- 657.38550 232.2
[M+CH3COO]- 671.40115 259.2
[M+Na-2H]- 633.36197 262.0
[M]+ 612.38675 238.3
[M]- 612.38785 238.3
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.