CID 185580

Leptinidine

Structural Information

Molecular Formula
C27H43NO2
SMILES
C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)O
InChI
InChI=1S/C27H43NO2/c1-15-11-23(30)25-16(2)24-22(28(25)14-15)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h5,15-16,18-25,29-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
RFIYLZGMGGONQR-QFJXAUAASA-N
Compound name
(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

413.32938 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.33666 208.6
[M+Na]+ 436.31860 212.5
[M-H]- 412.32210 209.8
[M+NH4]+ 431.36320 228.8
[M+K]+ 452.29254 203.6
[M+H-H2O]+ 396.32664 200.9
[M+HCOO]- 458.32758 207.6
[M+CH3COO]- 472.34323 213.5
[M+Na-2H]- 434.30405 200.8
[M]+ 413.32883 198.4
[M]- 413.32993 198.4
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

patents stripe