CID 25145864

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

Structural Information

Molecular Formula
C21H35NO2
SMILES
CC[C@@H](C)C[C@@H](C)/C=C/CC[C@H]([C@H](CC1=CC=C(C=C1)O)NC)O
InChI
InChI=1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/b8-6+/t16-,17+,20+,21-/m1/s1
InChIKey
RNCWKUCWPBNWOH-XAPSYRGFSA-N
Compound name
4-[(E,2S,3R,8R,10R)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.26678 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.27406 190.2
[M+Na]+ 356.25600 190.8
[M-H]- 332.25950 189.2
[M+NH4]+ 351.30060 202.1
[M+K]+ 372.22994 186.8
[M+H-H2O]+ 316.26404 182.7
[M+HCOO]- 378.26498 205.3
[M+CH3COO]- 392.28063 214.4
[M+Na-2H]- 354.24145 185.4
[M]+ 333.26623 189.7
[M]- 333.26733 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

literature stripe

Patent stripe

No patent data available for this compound.