CID 129906845

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

Structural Information

Molecular Formula
C37H46O11
SMILES
C[C@H]1CCCCCCCC23O[C@]45[C@@H](C[C@H](C([C@@H]4[C@H]6C(O6)([C@H]([C@]78[C@H]5[C@@H]1[C@](O7)(OC8=O)C)O)CO)(O2)O3)C(=C)C)COC(=O)C9=CC=CC=C9
InChI
InChI=1S/C37H46O11/c1-20(2)24-17-23(18-42-29(39)22-14-10-8-11-15-22)35-26-25-21(3)13-9-6-5-7-12-16-34(46-35)47-37(24,48-34)27(35)28-33(19-38,43-28)30(40)36(26)31(41)44-32(25,4)45-36/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24-,25+,26-,27+,28-,30+,32-,33?,34?,35-,36-,37?/m0/s1
InChIKey
INSKANVRUGBWRQ-QAPZITOTSA-N
Compound name
[(1S,2S,4S,6R,7S,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.15,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.304 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31128 241.7
[M+Na]+ 689.29322 238.1
[M-H]- 665.29672 237.1
[M+NH4]+ 684.33782 239.5
[M+K]+ 705.26716 228.5
[M+H-H2O]+ 649.30126 230.5
[M+HCOO]- 711.30220 241.3
[M+CH3COO]- 725.31785 244.7
[M+Na-2H]- 687.27867 251.5
[M]+ 666.30345 243.4
[M]- 666.30455 243.4
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.