CID 131900

Peimine

Structural Information

Molecular Formula
C27H45NO3
SMILES
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O
InChI
InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
InChIKey
IUKLSMSEHKDIIP-BZMYINFQSA-N
Compound name
(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

65
References

748
Patents

431.33994 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.34722 211.3
[M+Na]+ 454.32916 212.7
[M-H]- 430.33266 209.8
[M+NH4]+ 449.37376 227.8
[M+K]+ 470.30310 204.5
[M+H-H2O]+ 414.33720 202.3
[M+HCOO]- 476.33814 205.0
[M+CH3COO]- 490.35379 214.0
[M+Na-2H]- 452.31461 204.6
[M]+ 431.33939 197.3
[M]- 431.34049 197.3
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