CID 3071583

4-cyclohexene-1,2-diol, 3,6-di-1-pyrrolidinyl-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-

Structural Information

Molecular Formula
C14H24N2O2
SMILES
C1CCN(C1)[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)N3CCCC3
InChI
InChI=1S/C14H24N2O2/c17-13-11(15-7-1-2-8-15)5-6-12(14(13)18)16-9-3-4-10-16/h5-6,11-14,17-18H,1-4,7-10H2/t11-,12-,13+,14+/m1/s1
InChIKey
WEOQVBUJQJRAHA-MQYQWHSLSA-N
Compound name
(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.18378 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.19106 161.9
[M+Na]+ 275.17300 165.1
[M-H]- 251.17650 165.4
[M+NH4]+ 270.21760 178.0
[M+K]+ 291.14694 161.6
[M+H-H2O]+ 235.18104 153.9
[M+HCOO]- 297.18198 175.3
[M+CH3COO]- 311.19763 171.1
[M+Na-2H]- 273.15845 157.9
[M]+ 252.18323 152.9
[M]- 252.18433 152.9
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.