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 230.6
[M+Na]+ 561.33982 228.4
[M-H]- 537.34332 229.5
[M+NH4]+ 556.38442 239.1
[M+K]+ 577.31376 225.8
[M+H-H2O]+ 521.34786 225.6
[M+HCOO]- 583.34880 223.2
[M+CH3COO]- 597.36445 245.2
[M+Na-2H]- 559.32527 222.1
[M]+ 538.35005 222.2
[M]- 538.35115 222.2
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.