CID 54707370

U-35122

Structural Information

Molecular Formula
C32H49N3O10
SMILES
CCCCCCCCCCCCNC(=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/C32H49N3O10/c1-5-6-7-8-9-10-11-12-13-14-17-34-31(41)35-23-24(37)20-15-16-22(19(2)26(20)43-28(23)39)42-29-25(38)27(44-30(33)40)21(18-36)32(3,4)45-29/h15-16,21,25,27,29,36-38H,5-14,17-18H2,1-4H3,(H2,33,40)(H2,34,35,41)/t21-,25-,27-,29-/m1/s1
InChIKey
LCENYUDYEZSMNL-OMBJRFEESA-N
Compound name
[(3R,4R,5R,6S)-6-[3-(dodecylcarbamoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.3418 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.34908 257.9
[M+Na]+ 658.33102 258.0
[M-H]- 634.33452 260.5
[M+NH4]+ 653.37562 256.5
[M+K]+ 674.30496 259.1
[M+H-H2O]+ 618.33906 247.8
[M+HCOO]- 680.34000 266.8
[M+CH3COO]- 694.35565 276.3
[M+Na-2H]- 656.31647 275.5
[M]+ 635.34125 265.2
[M]- 635.34235 265.2
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.