CID 197218

Glysperin a

Structural Information

Molecular Formula
C44H75N7O18
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(=C)C3O)OC4C(OC(C4O)OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)CO)O)CO)NC(=O)C(C)N)O)N
InChI
InChI=1S/C44H75N7O18/c1-21(46)39(60)51-29-31(55)28(47)22(2)62-41(29)67-36-26(19-52)65-42(33(57)32(36)56)69-38-30(54)23(3)63-43(35(38)59)68-37-27(20-53)66-44(34(37)58)64-25-11-9-24(10-12-25)40(61)50-18-8-17-49-16-7-6-15-48-14-5-4-13-45/h9-12,21-22,26-38,41-44,48-49,52-59H,3-8,13-20,45-47H2,1-2H3,(H,50,61)(H,51,60)
InChIKey
POXHWKVMCKMHBX-UHFFFAOYSA-N
Compound name
4-[4-[4-[5-[5-amino-3-(2-aminopropanoylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methylideneoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-N-[3-[4-(4-aminobutylamino)butylamino]propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

989.51685 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.52413 318.6
[M+Na]+ 1012.5061 315.5
[M-H]- 988.50957 316.4
[M+NH4]+ 1007.5507 318.9
[M+K]+ 1028.4800 325.2
[M+H-H2O]+ 972.51411 310.0
[M+HCOO]- 1034.5151 318.4
[M+CH3COO]- 1048.5307 320.1
[M+Na-2H]- 1010.4915 355.7
[M]+ 989.51630 328.7
[M]- 989.51740 328.7
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