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]+ 253.191056 161.9
[M+Na]+ 275.172998 165.1
[M-H]- 251.176504 165.4
[M+NH4]+ 270.217603 178.0
[M+K]+ 291.146938 161.6
[M+H-H2O]+ 235.181040 153.9
[M+HCOO]- 297.181981 175.3
[M+CH3COO]- 311.197631 171.1
[M+Na-2H]- 273.158446 157.9
[M]+ 252.18323142 152.9
[M]- 252.18432858 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.