CID 3047961

63869-49-8

Structural Information

Molecular Formula
C25H32NO
SMILES
CC1C2CC3=C(C1(CC[N+]2(CCC4=CC=CC=C4)CC=C)C)C=C(C=C3)O
InChI
InChI=1S/C25H31NO/c1-4-14-26(15-12-20-8-6-5-7-9-20)16-13-25(3)19(2)24(26)17-21-10-11-22(27)18-23(21)25/h4-11,18-19,24H,1,12-17H2,2-3H3/p+1
InChIKey
FTHBBOQHWVJKGE-UHFFFAOYSA-O
Compound name
1,13-dimethyl-10-(2-phenylethyl)-10-prop-2-enyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.24838 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25566 193.7
[M+Na]+ 385.23760 199.4
[M-H]- 361.24110 196.9
[M+NH4]+ 380.28220 210.5
[M+K]+ 401.21154 186.0
[M+H-H2O]+ 345.24564 186.1
[M+HCOO]- 407.24658 204.4
[M+CH3COO]- 421.26223 211.2
[M+Na-2H]- 383.22305 199.1
[M]+ 362.24783 189.7
[M]- 362.24893 189.7
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.