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
6
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]+ 585.342176 244.9
[M+Na]+ 607.324118 248.1
[M-H]- 583.327624 247.4
[M+NH4]+ 602.368723 248.0
[M+K]+ 623.298058 249.3
[M+H-H2O]+ 567.332160 242.7
[M+HCOO]- 629.333101 239.9
[M+CH3COO]- 643.348751 247.3
[M+Na-2H]- 605.309566 238.8
[M]+ 584.33435142 242.5
[M]- 584.33544858 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.