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]+ 371.20644 179.2
[M+Na]+ 393.18838 185.1
[M-H]- 369.19188 183.2
[M+NH4]+ 388.23298 193.2
[M+K]+ 409.16232 184.3
[M+H-H2O]+ 353.19642 177.0
[M+HCOO]- 415.19736 180.4
[M+CH3COO]- 429.21301 186.2
[M+Na-2H]- 391.17383 186.7
[M]+ 370.19861 181.3
[M]- 370.19971 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.