CID 493999

Nsc 63006

Structural Information

Molecular Formula
C21H30O2
SMILES
CC12CCC3C1(C3)C(CC4C2CCC5(C4CCC5(C#C)O)C)O
InChI
InChI=1S/C21H30O2/c1-4-20(23)10-7-15-14-11-17(22)21-12-13(21)5-8-19(21,3)16(14)6-9-18(15,20)2/h1,13-17,22-23H,5-12H2,2-3H3
InChIKey
WKAFEMWJRKMDQQ-UHFFFAOYSA-N
Compound name
14-ethynyl-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane-8,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22458 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 177.4
[M+Na]+ 337.21380 195.3
[M-H]- 313.21730 183.0
[M+NH4]+ 332.25840 200.1
[M+K]+ 353.18774 178.5
[M+H-H2O]+ 297.22184 172.1
[M+HCOO]- 359.22278 182.4
[M+CH3COO]- 373.23843 187.5
[M+Na-2H]- 335.19925 179.4
[M]+ 314.22403 173.1
[M]- 314.22513 173.1
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.