CID 3069508

84849-11-6

Structural Information

Molecular Formula
C26H44O7
SMILES
CCCCCC(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI
InChI=1S/C26H44O7/c1-6-7-8-9-20(29)33-21-15-10-11-16-24(5,31)17-12-18(27)22(2,3)26(17,32)19(28)13-25(16,21)14-23(15,4)30/h15-19,21,27-28,30-32H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,21?,23+,24+,25?,26-/m0/s1
InChIKey
CIYQAMNYFBSTRE-TYZRFENQSA-N
Compound name
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.30872 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.31600 211.9
[M+Na]+ 491.29794 216.5
[M-H]- 467.30144 211.0
[M+NH4]+ 486.34254 232.1
[M+K]+ 507.27188 211.6
[M+H-H2O]+ 451.30598 210.8
[M+HCOO]- 513.30692 213.4
[M+CH3COO]- 527.32257 228.0
[M+Na-2H]- 489.28339 210.3
[M]+ 468.30817 209.5
[M]- 468.30927 209.5
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.