CID 49837938

Apd-209

Structural Information

Molecular Formula
C54H95N3O16
SMILES
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O
InChI
InChI=1S/C54H95N3O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-48(62)56-31-34-68-36-38-70-40-42-71-41-39-69-37-35-67-33-29-49(63)55-30-26-24-27-32-72-54(53(65)66)43-46(60)50(57-45(2)59)52(73-54)51(64)47(61)44-58/h46-47,50-52,58,60-61,64H,3-13,18-44H2,1-2H3,(H,55,63)(H,56,62)(H,57,59)(H,65,66)/t46-,47+,50+,51+,52+,54+/m0/s1
InChIKey
VRJMVFQLUBTBKF-HBJHFNNESA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[5-[3-[2-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

1041.6713 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.6786 324.2
[M+Na]+ 1064.6605 358.0
[M-H]- 1040.6640 358.0
[M+NH4]+ 1059.7051 360.7
[M+K]+ 1080.6345 314.6
[M+H-H2O]+ 1024.6686 310.3
[M+HCOO]- 1086.6695 348.2
[M+CH3COO]- 1100.6852 304.1
[M+Na-2H]- 1062.6460 339.1
[M]+ 1041.6708 325.9
[M]- 1041.6718 325.9
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