CID 3044180

Spirostan-12-one, 3-(beta-d-galactopyranosyloxy)- (3-beta,5-alpha,25r)-

Structural Information

Molecular Formula
C33H52O9
SMILES
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
InChI
InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33?/m1/s1
InChIKey
NVCUAFIUMZCPGV-CAVSLELTSA-N
Compound name
(1R,2S,4S,5'R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

592.36115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.368426 239.3
[M+Na]+ 615.350368 240.0
[M-H]- 591.353874 243.8
[M+NH4]+ 610.394973 248.8
[M+K]+ 631.324308 238.1
[M+H-H2O]+ 575.358410 234.3
[M+HCOO]- 637.359351 228.3
[M+CH3COO]- 651.375001 240.9
[M+Na-2H]- 613.335816 230.9
[M]+ 592.36060142 231.8
[M]- 592.36169858 231.8
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.