CID 71300902

Sm 153

Structural Information

Molecular Formula
C30H42N2O2
SMILES
C[N+]1([C@@H]2CC[C@@H]1C([C@H](C2)O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5[C@@H]6CC[C@@H]([N+]6(C)C)C[C@H]5O)C
InChI
InChI=1S/C30H42N2O2/c1-31(2)23-13-15-25(31)29(27(33)17-23)21-9-5-19(6-10-21)20-7-11-22(12-8-20)30-26-16-14-24(18-28(30)34)32(26,3)4/h5-12,23-30,33-34H,13-18H2,1-4H3/q+2/t23-,24-,25-,26+,27+,28-,29?,30?/m1/s1
InChIKey
YOKWZXFDVJDYCM-SIACEYKUSA-N
Compound name
(1R,3S,5R)-2-[4-[4-[(1S,3R,5R)-3-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-2-yl]phenyl]phenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.32462 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.331896 219.5
[M+Na]+ 485.313838 223.3
[M-H]- 461.317344 225.3
[M+NH4]+ 480.358443 233.7
[M+K]+ 501.287778 203.8
[M+H-H2O]+ 445.321880 214.0
[M+HCOO]- 507.322821 223.1
[M+CH3COO]- 521.338471 221.9
[M+Na-2H]- 483.299286 217.4
[M]+ 462.32407142 211.0
[M]- 462.32516858 211.0
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.