CID 162002

Cedrol formate

Structural Information

Molecular Formula
C16H26O2
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC=O
InChI
InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1
InChIKey
AHZYNUWTBDLJHG-RHBQXOTJSA-N
Compound name
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] formate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

635
Patents

250.19328 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 160.0
[M+Na]+ 273.182498 168.0
[M-H]- 249.186004 164.2
[M+NH4]+ 268.227103 189.2
[M+K]+ 289.156438 164.1
[M+H-H2O]+ 233.190540 156.6
[M+HCOO]- 295.191481 176.5
[M+CH3COO]- 309.207131 196.4
[M+Na-2H]- 271.167946 162.6
[M]+ 250.19273142 160.3
[M]- 250.19382858 160.3
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

patents stripe