CID 72818718

Sf-1902 a5

Structural Information

Molecular Formula
C34H61N5O9
SMILES
CCCCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C
InChI
InChI=1S/C34H61N5O9/c1-9-11-12-13-14-15-16-26-22(6)34(47)39(8)25(17-20(3)4)31(44)37-28(21(5)10-2)33(46)36-24(19-40)30(43)38-29(23(7)41)32(45)35-18-27(42)48-26/h20-26,28-29,40-41H,9-19H2,1-8H3,(H,35,45)(H,36,46)(H,37,44)(H,38,43)
InChIKey
IPDAQEWYJLJGEJ-UHFFFAOYSA-N
Compound name
12-butan-2-yl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

89
References

0
Patents

683.4469 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.45418 258.5
[M+Na]+ 706.43612 260.3
[M+NH4]+ 701.48072 248.3
[M+K]+ 722.41006 259.2
[M-H]- 682.43962 252.2
[M+Na-2H]- 704.42157 270.3
[M]+ 683.44635 257.2
[M]- 683.44745 257.2
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.