CID 54707369

U-34445

Structural Information

Molecular Formula
C34H52N2O11
SMILES
CCCCCCCCCCCCCCOC(=O)NC1=C(C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@H](C(O3)(C)C)CO)OC(=O)N)O)C)OC1=O)O
InChI
InChI=1S/C34H52N2O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-43-33(42)36-25-26(38)22-17-18-24(21(2)28(22)45-30(25)40)44-31-27(39)29(46-32(35)41)23(20-37)34(3,4)47-31/h17-18,23,27,29,31,37-39H,5-16,19-20H2,1-4H3,(H2,35,41)(H,36,42)/t23-,27-,29-,31-/m1/s1
InChIKey
COFBAYKPEWQVFM-ANUMFKFFSA-N
Compound name
tetradecyl N-[7-[(2S,3R,4R,5R)-4-carbamoyloxy-3-hydroxy-5-(hydroxymethyl)-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.3571 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.36438 263.8
[M+Na]+ 687.34632 263.5
[M-H]- 663.34982 266.0
[M+NH4]+ 682.39092 261.3
[M+K]+ 703.32026 264.9
[M+H-H2O]+ 647.35436 253.5
[M+HCOO]- 709.35530 271.2
[M+CH3COO]- 723.37095 278.3
[M+Na-2H]- 685.33177 277.5
[M]+ 664.35655 273.8
[M]- 664.35765 273.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.