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
(1S,3R,5R)-2-[4-[4-[(1R,3S,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]+ 463.33190 219.5
[M+Na]+ 485.31384 223.3
[M-H]- 461.31734 225.3
[M+NH4]+ 480.35844 233.7
[M+K]+ 501.28778 203.8
[M+H-H2O]+ 445.32188 214.0
[M+HCOO]- 507.32282 223.1
[M+CH3COO]- 521.33847 221.9
[M+Na-2H]- 483.29929 217.4
[M]+ 462.32407 211.0
[M]- 462.32517 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.