CID 5743070

O1-methyl o3-(tetramethyl[?]yl) propanedioate

Structural Information

Molecular Formula
C24H38O4
SMILES
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(C4)([C@@H](C3)OC(=O)CC(=O)OC)C)(C)C
InChI
InChI=1S/C24H38O4/c1-21(2)9-6-10-23(4)17(21)8-7-16-13-18(28-20(26)14-19(25)27-5)22(3)11-12-24(16,23)15-22/h16-18H,6-15H2,1-5H3/t16-,17-,18+,22?,23-,24-/m0/s1
InChIKey
AHZFYNZHSPWMAG-XLFRLKBVSA-N
Compound name
1-O-methyl 3-O-[(1S,2S,7S,10S,12R)-2,6,6,13-tetramethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.277 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 197.9
[M+Na]+ 413.26622 201.5
[M-H]- 389.26972 200.4
[M+NH4]+ 408.31082 221.6
[M+K]+ 429.24016 197.7
[M+H-H2O]+ 373.27426 191.8
[M+HCOO]- 435.27520 204.2
[M+CH3COO]- 449.29085 222.3
[M+Na-2H]- 411.25167 197.5
[M]+ 390.27645 195.8
[M]- 390.27755 195.8
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.