CID 73802037

Pimpifolidine

Structural Information

Molecular Formula
C27H45NO3
SMILES
CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1)O
InChI
InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3
InChIKey
ZHFCFFSSVSIEIR-UHFFFAOYSA-N
Compound name
10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

431.33994 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.347216 210.6
[M+Na]+ 454.329158 212.8
[M-H]- 430.332664 209.7
[M+NH4]+ 449.373763 227.6
[M+K]+ 470.303098 205.6
[M+H-H2O]+ 414.337200 200.9
[M+HCOO]- 476.338141 203.5
[M+CH3COO]- 490.353791 213.6
[M+Na-2H]- 452.314606 205.8
[M]+ 431.33939142 197.4
[M]- 431.34048858 197.4
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.