CID 71590641

Dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-nonoxy-[?]one

Structural Information

Molecular Formula
C29H44O8
SMILES
CCCCCCCCCO[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@@]25[C@@H](CC1(OO5)C(=C)C)C)C=C(C4=O)C)O)O)CO
InChI
InChI=1S/C29H44O8/c1-6-7-8-9-10-11-12-13-34-23-21-24-27(16-30,35-24)25(32)28(33)20(14-18(4)22(28)31)29(21)19(5)15-26(23,17(2)3)36-37-29/h14,19-21,23-25,30,32-33H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26?,27+,28-,29+/m1/s1
InChIKey
FJXTZGQXYCJOKC-UQUQCXBWSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11R,12R,16R)-6,7-dihydroxy-8-(hydroxymethyl)-4,16-dimethyl-12-nonoxy-13-prop-1-en-2-yl-9,14,15-trioxapentacyclo[11.2.2.01,11.02,6.08,10]heptadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.3036 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31088 212.6
[M+Na]+ 543.29282 217.7
[M-H]- 519.29632 212.3
[M+NH4]+ 538.33742 223.3
[M+K]+ 559.26676 216.0
[M+H-H2O]+ 503.30086 209.2
[M+HCOO]- 565.30180 206.1
[M+CH3COO]- 579.31745 246.8
[M+Na-2H]- 541.27827 217.0
[M]+ 520.30305 223.1
[M]- 520.30415 223.1
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.