CID 102514996

Castasterone-23-o-glucoside

Structural Information

Molecular Formula
C34H58O10
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C34H58O10/c1-15(2)16(3)31(44-32-30(42)29(41)28(40)26(14-35)43-32)27(39)17(4)19-7-8-20-18-11-23(36)22-12-24(37)25(38)13-34(22,6)21(18)9-10-33(19,20)5/h15-22,24-32,35,37-42H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+/m0/s1
InChIKey
OZXMTRULWNHBRI-JGRCFTTDSA-N
Compound name
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-17-[(2S,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

626.403 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.41028 247.2
[M+Na]+ 649.39222 249.2
[M-H]- 625.39572 244.8
[M+NH4]+ 644.43682 248.2
[M+K]+ 665.36616 246.1
[M+H-H2O]+ 609.40026 233.6
[M+HCOO]- 671.40120 249.9
[M+CH3COO]- 685.41685 264.5
[M+Na-2H]- 647.37767 268.9
[M]+ 626.40245 257.2
[M]- 626.40355 257.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.