CID 139597845

Aglycone

Structural Information

Molecular Formula
C34H48O8
SMILES
CC[C@@H](C)[C@H]1[C@@H](C=C[C@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)C)C
InChI
InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/t19-,20+,22-,25-,26+,27+,28+,29-,30+,31-,33+,34+/m1/s1
InChIKey
XLEUIYGDSWMLCR-HAVKOEOBSA-N
Compound name
(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

584.3349 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.34218 244.9
[M+Na]+ 607.32412 248.1
[M-H]- 583.32762 247.4
[M+NH4]+ 602.36872 248.0
[M+K]+ 623.29806 249.3
[M+H-H2O]+ 567.33216 242.7
[M+HCOO]- 629.33310 239.9
[M+CH3COO]- 643.34875 247.3
[M+Na-2H]- 605.30957 238.8
[M]+ 584.33435 242.5
[M]- 584.33545 242.5
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.