CID 5273367

Yh037

Structural Information

Molecular Formula
C30H58N4O11
SMILES
CCCCCCCNCC(=O)NC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)CNCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C30H58N4O11/c1-3-5-7-9-11-13-31-17-21(35)33-15-19-23(37)25(39)27(41)29(43-19)45-30-28(42)26(40)24(38)20(44-30)16-34-22(36)18-32-14-12-10-8-6-4-2/h19-20,23-32,37-42H,3-18H2,1-2H3,(H,33,35)(H,34,36)/t19-,20-,23-,24-,25-,26+,27-,28-,29-,30?/m1/s1
InChIKey
IRZWXMAIEWTRSU-UVPLLBBPSA-N
Compound name
2-(heptylamino)-N-[[(2R,3S,4S,5R)-6-[(2R,3R,4R,5S,6R)-6-[[[2-(heptylamino)acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.4102 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.41748 252.0
[M+Na]+ 673.39942 250.9
[M-H]- 649.40292 245.2
[M+NH4]+ 668.44402 251.3
[M+K]+ 689.37336 251.4
[M+H-H2O]+ 633.40746 240.0
[M+HCOO]- 695.40840 252.7
[M+CH3COO]- 709.42405 277.4
[M+Na-2H]- 671.38487 282.3
[M]+ 650.40965 259.4
[M]- 650.41075 259.4
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.