CID 101680019

Cdca 3-glucoside(1-)

Structural Information

Molecular Formula
C30H50O9
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[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)O)C
InChI
InChI=1S/C30H50O9/c1-15(4-7-23(33)34)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(12-16(29)13-21(24)32)38-28-27(37)26(36)25(35)22(14-31)39-28/h15-22,24-28,31-32,35-37H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25-,26+,27-,28-,29+,30-/m1/s1
InChIKey
QRLIJDGVRXVHQD-UVMPBBQUSA-N
Compound name
(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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

554.34546 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.35274 232.6
[M+Na]+ 577.33468 230.5
[M-H]- 553.33818 230.4
[M+NH4]+ 572.37928 239.9
[M+K]+ 593.30862 228.5
[M+H-H2O]+ 537.34272 228.3
[M+HCOO]- 599.34366 223.7
[M+CH3COO]- 613.35931 247.6
[M+Na-2H]- 575.32013 224.0
[M]+ 554.34491 224.7
[M]- 554.34601 224.7
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.