CID 168344293

9030-19-7

Structural Information

Molecular Formula
C51H83N3O18
SMILES
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)NC(=O)NCC(CO)CO)OC3C(C(C(C(O3)C)O)N)O
InChI
InChI=1S/C51H83N3O18/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(71-49-48(66)44(52)47(65)33(4)70-49)24-42-45(54-50(67)53-27-34(28-55)29-56)41(62)26-51(68,72-42)25-37(59)22-40(61)39(60)20-19-35(57)21-36(58)23-43(63)69-32(3)31(2)46(30)64/h5-18,30-42,44-49,55-62,64-66,68H,19-29,52H2,1-4H3,(H2,53,54,67)
InChIKey
STQIEHJIXDFWML-UHFFFAOYSA-N
Compound name
1-[33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

0
Patents

1025.5671 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.5744 319.5
[M+Na]+ 1048.5563 320.6
[M+NH4]+ 1043.6009 321.4
[M+K]+ 1064.5303 321.9
[M-H]- 1024.5598 315.6
[M+Na-2H]- 1046.5418 338.3
[M]+ 1025.5666 320.5
[M]- 1025.5676 320.5
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.