CID 71712818

[(e,1s,2r,7r,9r)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-undec-5-enyl]-dimethyl-ammonium formate

Structural Information

Molecular Formula
C22H37NO2
SMILES
CC[C@@H](C)C[C@@H](C)/C=C/CC[C@H]([C@H](CC1=CC=C(C=C1)O)N(C)C)O
InChI
InChI=1S/C22H37NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21-22,24-25H,6,8,10,15-16H2,1-5H3/b9-7+/t17-,18+,21+,22-/m1/s1
InChIKey
KUPOHNLIXOKKCF-LRJOCBKLSA-N
Compound name
4-[(E,2S,3R,8R,10R)-2-(dimethylamino)-3-hydroxy-8,10-dimethyldodec-6-enyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.28244 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.28972 194.4
[M+Na]+ 370.27166 194.9
[M-H]- 346.27516 194.8
[M+NH4]+ 365.31626 206.4
[M+K]+ 386.24560 192.0
[M+H-H2O]+ 330.27970 186.8
[M+HCOO]- 392.28064 209.7
[M+CH3COO]- 406.29629 220.7
[M+Na-2H]- 368.25711 188.5
[M]+ 347.28189 195.7
[M]- 347.28299 195.7
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.