CID 9883501

Ivospemin

Structural Information

Molecular Formula
C16H38N4O2
SMILES
CCNCC[C@@H](CNCCCCNC[C@H](CCNCC)O)O
InChI
InChI=1S/C16H38N4O2/c1-3-17-11-7-15(21)13-19-9-5-6-10-20-14-16(22)8-12-18-4-2/h15-22H,3-14H2,1-2H3/t15-,16-/m0/s1
InChIKey
AFXLPCNTPZQBIC-HOTGVXAUSA-N
Compound name
(2S)-4-(ethylamino)-1-[4-[[(2S)-4-(ethylamino)-2-hydroxybutyl]amino]butylamino]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

44
Patents

318.29947 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.30675 182.1
[M+Na]+ 341.28869 180.1
[M-H]- 317.29219 177.5
[M+NH4]+ 336.33329 193.5
[M+K]+ 357.26263 177.9
[M+H-H2O]+ 301.29673 173.7
[M+HCOO]- 363.29767 202.0
[M+CH3COO]- 377.31332 218.3
[M+Na-2H]- 339.27414 181.6
[M]+ 318.29892 181.5
[M]- 318.30002 181.5
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