CID 129901034

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

Structural Information

Molecular Formula
C32H48O8
SMILES
CCCCCCCCCCCC12O[C@@H]3[C@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23+,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1
InChIKey
SNFRINMTRPQQLE-NWWKCHCJSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11R,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3349 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 216.5
[M+Na]+ 583.32412 222.0
[M-H]- 559.32762 220.1
[M+NH4]+ 578.36872 226.5
[M+K]+ 599.29806 220.5
[M+H-H2O]+ 543.33216 214.7
[M+HCOO]- 605.33310 211.1
[M+CH3COO]- 619.34875 251.4
[M+Na-2H]- 581.30957 218.2
[M]+ 560.33435 226.0
[M]- 560.33545 226.0
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.