CID 14542294

(3s,5s,8r,9s,10r,13r,14r,17s)-17-[(2r,3r)-2,3-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C33H56O10
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)O)O
InChI
InChI=1S/C33H56O10/c1-17(2)6-7-25(36)32(5,40)24-10-13-33(41)20-15-22(35)21-14-18(8-11-30(21,3)19(20)9-12-31(24,33)4)42-29-28(39)27(38)26(37)23(16-34)43-29/h17-21,23-29,34,36-41H,6-16H2,1-5H3/t18-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
InChIKey
KTYXGLHTBUYJCL-WLTPTRQKSA-N
Compound name
(3S,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

612.3873 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.39458 244.6
[M+Na]+ 635.37652 242.0
[M-H]- 611.38002 240.7
[M+NH4]+ 630.42112 251.0
[M+K]+ 651.35046 241.6
[M+H-H2O]+ 595.38456 242.4
[M+HCOO]- 657.38550 231.9
[M+CH3COO]- 671.40115 257.1
[M+Na-2H]- 633.36197 259.9
[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

patents stripe