CID 14233056

Lca 3-glucoside(1-)

Structural Information

Molecular Formula
C30H50O8
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[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
InChI
InChI=1S/C30H50O8/c1-16(4-9-24(32)33)20-7-8-21-19-6-5-17-14-18(10-12-29(17,2)22(19)11-13-30(20,21)3)37-28-27(36)26(35)25(34)23(15-31)38-28/h16-23,25-28,31,34-36H,4-15H2,1-3H3,(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23-,25-,26+,27-,28-,29+,30-/m1/s1
InChIKey
OAKSTNPCHNFJFI-IPFQDVGCSA-N
Compound name
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.3506 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.35788 228.7
[M+Na]+ 561.33982 230.5
[M+NH4]+ 556.38442 235.1
[M+K]+ 577.31376 226.5
[M-H]- 537.34332 228.8
[M+Na-2H]- 559.32527 223.0
[M]+ 538.35005 228.5
[M]- 538.35115 228.5
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.