CID 122798

135559-94-3

Structural Information

Molecular Formula
C25H48N2O5
SMILES
CCC1CCCC(C(=O)NCCCC(C(CC1)OC2C(C(C(C(O2)C)O)N)O)CC)CC
InChI
InChI=1S/C25H48N2O5/c1-5-17-10-8-11-19(7-3)24(30)27-15-9-12-18(6-2)20(14-13-17)32-25-23(29)21(26)22(28)16(4)31-25/h16-23,25,28-29H,5-15,26H2,1-4H3,(H,27,30)
InChIKey
RSMFLBIGOXZFRL-UHFFFAOYSA-N
Compound name
10-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,7,11-triethyl-azacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

59
Patents

456.35632 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36360 219.3
[M+Na]+ 479.34554 218.7
[M-H]- 455.34904 217.3
[M+NH4]+ 474.39014 220.3
[M+K]+ 495.31948 215.7
[M+H-H2O]+ 439.35358 214.7
[M+HCOO]- 501.35452 222.2
[M+CH3COO]- 515.37017 228.3
[M+Na-2H]- 477.33099 208.0
[M]+ 456.35577 206.9
[M]- 456.35687 206.9
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