CID 53422

Dtxsid70992645

Structural Information

Molecular Formula
C19H30O7
SMILES
C[C@H]1CC[C@@H]2C(C(O[C@@H]3[C@@]24[C@@H]1CC[C@](O3)(OO4)C)CCCOC(=O)O)C
InChI
InChI=1S/C19H30O7/c1-11-6-7-14-12(2)15(5-4-10-22-17(20)21)23-16-19(14)13(11)8-9-18(3,24-16)25-26-19/h11-16H,4-10H2,1-3H3,(H,20,21)/t11-,12?,13+,14+,15?,16-,18+,19+/m0/s1
InChIKey
AOOUMOUSAUTDFN-UQSMSEBQSA-N
Compound name
3-[(1R,4R,5S,8R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.19916 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.206436 179.2
[M+Na]+ 393.188378 185.1
[M-H]- 369.191884 183.2
[M+NH4]+ 388.232983 193.2
[M+K]+ 409.162318 184.3
[M+H-H2O]+ 353.196420 177.0
[M+HCOO]- 415.197361 180.4
[M+CH3COO]- 429.213011 186.2
[M+Na-2H]- 391.173826 186.7
[M]+ 370.19861142 181.3
[M]- 370.19970858 181.3
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.