CID 129906843

[dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[?]yl]methyl benzoate

Structural Information

Molecular Formula
C37H48O10
SMILES
C[C@@H]1CCCCCCCC23O[C@]45[C@@H](C[C@H](C([C@@H]4[C@H]6[C@](O6)([C@H]([C@]7([C@H]5[C@@H]1[C@@H](C7=O)C)O)O)CO)(O2)O3)C(=C)C)COC(=O)C8=CC=CC=C8
InChI
InChI=1S/C37H48O10/c1-20(2)25-17-24(18-43-31(40)23-14-10-8-11-15-23)36-27-26-21(3)13-9-6-5-7-12-16-34(45-36)46-37(25,47-34)28(36)30-33(19-38,44-30)32(41)35(27,42)29(39)22(26)4/h8,10-11,14-15,21-22,24-28,30,32,38,41-42H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,22+,24+,25+,26+,27-,28-,30+,32-,33+,34?,35-,36+,37?/m1/s1
InChIKey
JOQZBZWOGATOMV-USTKMDJQSA-N
Compound name
[(1S,2S,4S,6R,7S,9R,10S,11S,13S,14R,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-oxo-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.15,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.32477 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33205 230.6
[M+Na]+ 675.31399 230.3
[M-H]- 651.31749 233.7
[M+NH4]+ 670.35859 228.6
[M+K]+ 691.28793 236.1
[M+H-H2O]+ 635.32203 225.4
[M+HCOO]- 697.32297 216.1
[M+CH3COO]- 711.33862 230.6
[M+Na-2H]- 673.29944 257.5
[M]+ 652.32422 239.4
[M]- 652.32532 239.4
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.