CID 5273366

Yh036

Structural Information

Molecular Formula
C32H58N4O13
SMILES
CCCCCCCC(=O)NNC(=O)CC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CCC(=O)NNC(=O)CCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C32H58N4O13/c1-3-5-7-9-11-13-21(37)33-35-23(39)17-15-19-25(41)27(43)29(45)31(47-19)49-32-30(46)28(44)26(42)20(48-32)16-18-24(40)36-34-22(38)14-12-10-8-6-4-2/h19-20,25-32,41-46H,3-18H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t19-,20-,25-,26-,27-,28+,29-,30-,31-,32?/m1/s1
InChIKey
QNILLXVWCJIAGR-FBCGZLIBSA-N
Compound name
N'-[3-[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(2-octanoylhydrazinyl)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanoyl]octanehydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.4 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.40728 260.0
[M+Na]+ 729.38922 257.6
[M-H]- 705.39272 255.2
[M+NH4]+ 724.43382 259.3
[M+K]+ 745.36316 257.4
[M+H-H2O]+ 689.39726 247.3
[M+HCOO]- 751.39820 260.5
[M+CH3COO]- 765.41385 286.8
[M+Na-2H]- 727.37467 291.2
[M]+ 706.39945 269.2
[M]- 706.40055 269.2
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.