CID 5316983

Chembl4128408

Structural Information

Molecular Formula
C27H45NO2
SMILES
C[C@H]1CC[C@H]2[C@@H]([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
InChI
InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
InChIKey
NEMWYOKGHGSVSC-DZYYLIMLSA-N
Compound name
(1R,2S,6S,9S,10R,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

22
Patents

415.34503 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.352306 207.9
[M+Na]+ 438.334248 208.4
[M-H]- 414.337754 207.4
[M+NH4]+ 433.378853 223.6
[M+K]+ 454.308188 200.1
[M+H-H2O]+ 398.342290 198.5
[M+HCOO]- 460.343231 202.9
[M+CH3COO]- 474.358881 210.8
[M+Na-2H]- 436.319696 199.9
[M]+ 415.34448142 193.3
[M]- 415.34557858 193.3
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

No patent data available for this compound.