CID 5272175

4-[[dihydroxy-(hydroxymethyl)-dimethyl-[?]yl]methoxy]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C24H38O7
SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CCC3C24CC[C@@]([C@H](C3)C4)(COC(=O)CCC(=O)O)O)(C)CO)O
InChI
InChI=1S/C24H38O7/c1-21(13-25)17-4-3-15-11-16-12-23(15,22(17,2)8-7-18(21)26)9-10-24(16,30)14-31-20(29)6-5-19(27)28/h15-18,25-26,30H,3-14H2,1-2H3,(H,27,28)/t15?,16-,17+,18-,21+,22+,23?,24+/m1/s1
InChIKey
KUBPRFZZRINNSI-JFRLYODJSA-N
Compound name
4-[[(2S,5R,6R,7R,12R,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.26175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.26903 206.9
[M+Na]+ 461.25097 209.3
[M-H]- 437.25447 204.0
[M+NH4]+ 456.29557 225.8
[M+K]+ 477.22491 205.1
[M+H-H2O]+ 421.25901 203.3
[M+HCOO]- 483.25995 207.4
[M+CH3COO]- 497.27560 222.5
[M+Na-2H]- 459.23642 206.5
[M]+ 438.26120 203.5
[M]- 438.26230 203.5
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.